4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide

C16H15ClN4O4S — CID 42770793

IUPAC4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cnc(NC(=O)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)s1
InChIInChI=1S/C16H15ClN4O4S/c1-9-7-18-16(26-9)19-14(22)8-20(11-3-4-11)15(23)10-2-5-12(17)13(6-10)21(24)25/h2,5-7,11H,3-4,8H2,1H3,(H,18,19,22)
InChIKeyOZGPRFDSSRZSQM-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.26
Rot. Bonds6

About 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide

4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 42770793) has the molecular formula C16H15ClN4O4S and a molecular weight of 394.84 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID42770793
Molecular FormulaC16H15ClN4O4S
Molecular Weight394.84 g/mol
Exact Mass394.05
IUPAC Name4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cnc(NC(=O)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)s1
InChIInChI=1S/C16H15ClN4O4S/c1-9-7-18-16(26-9)19-14(22)8-20(11-3-4-11)15(23)10-2-5-12(17)13(6-10)21(24)25/h2,5-7,11H,3-4,8H2,1H3,(H,18,19,22)
InChIKeyOZGPRFDSSRZSQM-UHFFFAOYSA-N
XLogP3.26
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 4303769
N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]butanamide
CID 4052980
3-chloro-N-(cyclopropylmethyl)-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4559201
4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 5145350
ethyl 2-[[cyclopropyl-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]carbamoyl]amino]acetate
CID 42770878
N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 813355
N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3128602
3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 62165491
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 60794318
N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide
CID 3531708
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 3651293
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4068709

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 42770793) is 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide is Cc1cnc(NC(=O)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)s1.
What is the InChIKey of 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is OZGPRFDSSRZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4S/c1-9-7-18-16(26-9)19-14(22)8-20(11-3-4-11)15(23)10-2-5-12(17)13(6-10)21(24)25/h2,5-7,11H,3-4,8H2,1H3,(H,18,19,22).
What are the key properties of 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 394.84 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 42770793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).