propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H32N4O3S — CID 46699156

IUPACpropan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2nc(CN3CC(C)CC(C)C3)cs2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H32N4O3S/c1-12(2)29-21(28)18-15(5)19(23-16(18)6)20(27)25-22-24-17(11-30-22)10-26-8-13(3)7-14(4)9-26/h11-14,23H,7-10H2,1-6H3,(H,24,25,27)
InChIKeyOMIRYQYSVWKRMK-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.38
Rot. Bonds6

About propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46699156) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46699156
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Namepropan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2nc(CN3CC(C)CC(C)C3)cs2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H32N4O3S/c1-12(2)29-21(28)18-15(5)19(23-16(18)6)20(27)25-22-24-17(11-30-22)10-26-8-13(3)7-14(4)9-26/h11-14,23H,7-10H2,1-6H3,(H,24,25,27)
InChIKeyOMIRYQYSVWKRMK-UHFFFAOYSA-N
XLogP4.38
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 42896051
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 25487242
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188973
5-chloro-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 43041573
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188976
N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 46699117
N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 25474469
5-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30189317
4-(azepan-1-ylsulfonyl)-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 24611202
3-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 30189111
N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97211358
2-O-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508865

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46699156) is propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2nc(CN3CC(C)CC(C)C3)cs2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OMIRYQYSVWKRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-12(2)29-21(28)18-15(5)19(23-16(18)6)20(27)25-22-24-17(11-30-22)10-26-8-13(3)7-14(4)9-26/h11-14,23H,7-10H2,1-6H3,(H,24,25,27).
What are the key properties of propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46699156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).