1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea

C19H20ClN5O4S — CID 90529355

IUPAC1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
SMILESO=C(Nc1nc2c(s1)CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC2)NC1CCCC1
InChIInChI=1S/C19H20ClN5O4S/c20-13-6-5-11(9-15(13)25(28)29)17(26)24-8-7-14-16(10-24)30-19(22-14)23-18(27)21-12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2,(H2,21,22,23,27)
InChIKeySXYBFJGGEOMNHR-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.97
Rot. Bonds4

About 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea

1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea (PubChem CID 90529355) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
PubChem CID90529355
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
SMILESO=C(Nc1nc2c(s1)CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC2)NC1CCCC1
InChIInChI=1S/C19H20ClN5O4S/c20-13-6-5-11(9-15(13)25(28)29)17(26)24-8-7-14-16(10-24)30-19(22-14)23-18(27)21-12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2,(H2,21,22,23,27)
InChIKeySXYBFJGGEOMNHR-UHFFFAOYSA-N
XLogP3.97
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529336
1-cyclopentyl-3-[5-(4-pyrrolidin-1-ylsulfonylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529400
1-cyclopentyl-3-[5-(2,4-dichlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529343
1-cyclopentyl-3-[5-(3,4-diethoxybenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529331
1-cyclopentyl-3-[5-[4-(dimethylsulfamoyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529398
1-cyclopentyl-3-[5-(3,5-dimethoxybenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529329
1-[5-(4-butoxybenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529325
1-[5-[2-(2-chlorophenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529429
1-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-cyclopentylurea
CID 90529287
1-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-cyclohexylthiourea
CID 108780201
1-cyclopentyl-3-[5-(quinoxaline-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529442
1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529590

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea?
The IUPAC name of 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea (CID 90529355) is 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea.
What is the SMILES notation for 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea?
The canonical SMILES for 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea is O=C(Nc1nc2c(s1)CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC2)NC1CCCC1.
What is the InChIKey of 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea?
The InChIKey is SXYBFJGGEOMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c20-13-6-5-11(9-15(13)25(28)29)17(26)24-8-7-14-16(10-24)30-19(22-14)23-18(27)21-12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2,(H2,21,22,23,27).
What are the key properties of 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea?
1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea has a molecular weight of 449.92 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea is sourced from PubChem (CID 90529355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).