2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

C18H21ClN4O3S — CID 46113566

IUPAC2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NCCCN2CCOCC2)cs1)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O3S/c19-14-4-1-3-13(11-14)16(24)22-18-21-15(12-27-18)17(25)20-5-2-6-23-7-9-26-10-8-23/h1,3-4,11-12H,2,5-10H2,(H,20,25)(H,21,22,24)
InChIKeyGJVKHFMPGMEHAI-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.50
Rot. Bonds7

About 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 46113566) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID46113566
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NCCCN2CCOCC2)cs1)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O3S/c19-14-4-1-3-13(11-14)16(24)22-18-21-15(12-27-18)17(25)20-5-2-6-23-7-9-26-10-8-23/h1,3-4,11-12H,2,5-10H2,(H,20,25)(H,21,22,24)
InChIKeyGJVKHFMPGMEHAI-UHFFFAOYSA-N
XLogP2.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (CID 46113566) is 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc(C(=O)NCCCN2CCOCC2)cs1)c1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GJVKHFMPGMEHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c19-14-4-1-3-13(11-14)16(24)22-18-21-15(12-27-18)17(25)20-5-2-6-23-7-9-26-10-8-23/h1,3-4,11-12H,2,5-10H2,(H,20,25)(H,21,22,24).
What are the key properties of 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?
2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46113566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).