1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea

C26H29N7O4S — CID 70156581

IUPAC1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
SMILESCN1CCCN(C(=O)c2ccc(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)s2)CC1
InChIInChI=1S/C26H29N7O4S/c1-31-8-3-9-32(11-10-31)25(35)19-7-6-18(38-19)23-21-22(28-29-23)16-4-2-5-17(20(16)24(21)34)27-26(36)30-33-12-14-37-15-13-33/h2,4-7,22H,3,8-15H2,1H3,(H2,27,30,36)
InChIKeyCOXRMKGJWUSWBM-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.01
Rot. Bonds4

About 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea

1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea (PubChem CID 70156581) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea.

Molecular Properties

Compound Name1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
PubChem CID70156581
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
SMILESCN1CCCN(C(=O)c2ccc(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)s2)CC1
InChIInChI=1S/C26H29N7O4S/c1-31-8-3-9-32(11-10-31)25(35)19-7-6-18(38-19)23-21-22(28-29-23)16-4-2-5-17(20(16)24(21)34)27-26(36)30-33-12-14-37-15-13-33/h2,4-7,22H,3,8-15H2,1H3,(H2,27,30,36)
InChIKeyCOXRMKGJWUSWBM-UHFFFAOYSA-N
XLogP3.01
TPSA118.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea with MolForge

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Related Compounds

1-[3-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
CID 70156085
4-methyl-N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxamide
CID 68882544
N-[4-(methylamino)phenyl]-5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophene-2-carboxamide
CID 70156693
1-[3-[1-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
CID 70155406
1-[3-[1-(imidazole-1-carbonyl)piperidin-4-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea
CID 70155765
tert-butyl N-[4-[2-[4-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 70156256
1-morpholin-4-yl-3-[4-oxo-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-2H-indeno[1,2-c]pyrazol-5-yl]urea
CID 70155822
1-morpholin-4-yl-3-[4-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
CID 11329770
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
2-(morpholin-4-ylcarbamoylamino)benzoic acid
CID 83020338
1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea
CID 18188243
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The IUPAC name of 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea (CID 70156581) is 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea.
What is the SMILES notation for 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The canonical SMILES for 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea is CN1CCCN(C(=O)c2ccc(C3=C4C(=O)c5c(NC(=O)NN6CCOCC6)cccc5C4N=N3)s2)CC1.
What is the InChIKey of 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
The InChIKey is COXRMKGJWUSWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-31-8-3-9-32(11-10-31)25(35)19-7-6-18(38-19)23-21-22(28-29-23)16-4-2-5-17(20(16)24(21)34)27-26(36)30-33-12-14-37-15-13-33/h2,4-7,22H,3,8-15H2,1H3,(H2,27,30,36).
What are the key properties of 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea?
1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea has a molecular weight of 535.63 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea is sourced from PubChem (CID 70156581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).