1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

C19H23N5O3S — CID 90529590

About 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 90529590) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• PubChem CID: 90529590
• Molecular Formula: C19H23N5O3S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.15
• IUPAC Name: 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• SMILES: O=C(Nc1nc2c(s1)CN(Cc1cccc([N+](=O)[O-])c1)CC2)NC1CCCC1
• InChI: InChI=1S/C19H23N5O3S/c25-18(20-14-5-1-2-6-14)22-19-21-16-8-9-23(12-17(16)28-19)11-13-4-3-7-15(10-13)24(26)27/h3-4,7,10,14H,1-2,5-6,8-9,11-12H2,(H2,20,21,22,25)
• InChIKey: LFVWFXFZUYTLPJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 100.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The IUPAC name of 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 90529590) is 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The canonical SMILES for 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is O=C(Nc1nc2c(s1)CN(Cc1cccc([N+](=O)[O-])c1)CC2)NC1CCCC1.

What is the InChIKey of 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The InChIKey is LFVWFXFZUYTLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c25-18(20-14-5-1-2-6-14)22-19-21-16-8-9-23(12-17(16)28-19)11-13-4-3-7-15(10-13)24(26)27/h3-4,7,10,14H,1-2,5-6,8-9,11-12H2,(H2,20,21,22,25).

What are the key properties of 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 401.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 90529590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).