1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid

C48H70Cl2N10O9S2 — CID 162143951

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)(CO)C(=O)O.CC(C)(CO)C(=O)n1nc(C2CCN(CC(=O)N3CCOCC3)CC2)cc1NCc1ccc(Cl)s1.O=C(CN1CCC(c2cc(NCc3ccc(Cl)s3)n[nH]2)CC1)N1CCOCC1
InChIInChI=1S/C24H34ClN5O4S.C19H26ClN5O2S.C5H10O3/c1-24(2,16-31)23(33)30-21(26-14-18-3-4-20(25)35-18)13-19(27-30)17-5-7-28(8-6-17)15-22(32)29-9-11-34-12-10-29;20-17-2-1-15(28-17)12-21-18-11-16(22-23-18)14-3-5-24(6-4-14)13-19(26)25-7-9-27-10-8-25;1-5(2,3-6)4(7)8/h3-4,13,17,26,31H,5-12,14-16H2,1-2H3;1-2,11,14H,3-10,12-13H2,(H2,21,22,23);6H,3H2,1-2H3,(H,7,8)
InChIKeyZKHKFSVRWUFIDU-UHFFFAOYSA-N
MW1066.19 g/mol
LogP5.77
Rot. Bonds16

About 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid (PubChem CID 162143951) has the molecular formula C48H70Cl2N10O9S2 and a molecular weight of 1066.19 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid
PubChem CID162143951
Molecular FormulaC48H70Cl2N10O9S2
Molecular Weight1066.19 g/mol
Exact Mass1064.41
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)(CO)C(=O)O.CC(C)(CO)C(=O)n1nc(C2CCN(CC(=O)N3CCOCC3)CC2)cc1NCc1ccc(Cl)s1.O=C(CN1CCC(c2cc(NCc3ccc(Cl)s3)n[nH]2)CC1)N1CCOCC1
InChIInChI=1S/C24H34ClN5O4S.C19H26ClN5O2S.C5H10O3/c1-24(2,16-31)23(33)30-21(26-14-18-3-4-20(25)35-18)13-19(27-30)17-5-7-28(8-6-17)15-22(32)29-9-11-34-12-10-29;20-17-2-1-15(28-17)12-21-18-11-16(22-23-18)14-3-5-24(6-4-14)13-19(26)25-7-9-27-10-8-25;1-5(2,3-6)4(7)8/h3-4,13,17,26,31H,5-12,14-16H2,1-2H3;1-2,11,14H,3-10,12-13H2,(H2,21,22,23);6H,3H2,1-2H3,(H,7,8)
InChIKeyZKHKFSVRWUFIDU-UHFFFAOYSA-N
XLogP5.77
TPSA230.95 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001066.19
LogP ≤ 55.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508992
2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
CID 154029289
N-[(5-chlorothiophen-2-yl)methyl]-5-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-1H-pyrazol-3-amine
CID 122508899
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-3-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 164945109
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyrrolidin-2-ylpyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 135305933
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one
CID 118968638
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
CID 137308189
5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one
CID 118959259
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2,2,2-trifluoro-1-pyridin-2-ylethyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 164945145
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508984
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508905
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-3-methylpiperidin-2-one
CID 122509174

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid (CID 162143951) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid is CC(C)(CO)C(=O)O.CC(C)(CO)C(=O)n1nc(C2CCN(CC(=O)N3CCOCC3)CC2)cc1NCc1ccc(Cl)s1.O=C(CN1CCC(c2cc(NCc3ccc(Cl)s3)n[nH]2)CC1)N1CCOCC1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid?
The InChIKey is ZKHKFSVRWUFIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O4S.C19H26ClN5O2S.C5H10O3/c1-24(2,16-31)23(33)30-21(26-14-18-3-4-20(25)35-18)13-19(27-30)17-5-7-28(8-6-17)15-22(32)29-9-11-34-12-10-29;20-17-2-1-15(28-17)12-21-18-11-16(22-23-18)14-3-5-24(6-4-14)13-19(26)25-7-9-27-10-8-25;1-5(2,3-6)4(7)8/h3-4,13,17,26,31H,5-12,14-16H2,1-2H3;1-2,11,14H,3-10,12-13H2,(H2,21,22,23);6H,3H2,1-2H3,(H,7,8).
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid has a molecular weight of 1066.19 g/mol, XLogP of 5.77, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]pyrazol-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one;2-[4-[3-[(5-chlorothiophen-2-yl)methylamino]-1H-pyrazol-5-yl]piperidin-1-yl]-1-morpholin-4-ylethanone;3-hydroxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 162143951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).