2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide

C20H24N6O4S — CID 90529527

IUPAC2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCc2nc(NC(=O)NC3CCCC3)sc2C1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N6O4S/c27-18(21-14-6-3-7-15(10-14)26(29)30)12-25-9-8-16-17(11-25)31-20(23-16)24-19(28)22-13-4-1-2-5-13/h3,6-7,10,13H,1-2,4-5,8-9,11-12H2,(H,21,27)(H2,22,23,24,28)
InChIKeyXQVHUBHIKMBTHN-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide

2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 90529527) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide
PubChem CID90529527
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCc2nc(NC(=O)NC3CCCC3)sc2C1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N6O4S/c27-18(21-14-6-3-7-15(10-14)26(29)30)12-25-9-8-16-17(11-25)31-20(23-16)24-19(28)22-13-4-1-2-5-13/h3,6-7,10,13H,1-2,4-5,8-9,11-12H2,(H,21,27)(H2,22,23,24,28)
InChIKeyXQVHUBHIKMBTHN-UHFFFAOYSA-N
XLogP3.11
TPSA129.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529590
N-(3-chlorophenyl)-2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetamide
CID 90529505
2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 90529523
2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(2,4-dimethylphenyl)acetamide
CID 90529497
N-tert-butyl-2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetamide
CID 90529559
2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-propylacetamide
CID 90529556
1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529478
2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(2-methoxyethyl)acetamide
CID 90529561
2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide
CID 3220680
1-[5-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529575
1-cyclopentyl-3-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529572
1-cyclopentyl-3-[5-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529591

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide (CID 90529527) is 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide is O=C(CN1CCc2nc(NC(=O)NC3CCCC3)sc2C1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is XQVHUBHIKMBTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c27-18(21-14-6-3-7-15(10-14)26(29)30)12-25-9-8-16-17(11-25)31-20(23-16)24-19(28)22-13-4-1-2-5-13/h3,6-7,10,13H,1-2,4-5,8-9,11-12H2,(H,21,27)(H2,22,23,24,28).
What are the key properties of 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide?
2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 444.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 90529527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).