4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide

C19H21ClN4O5S — CID 5145350

IUPAC4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1nc(NC(=O)CN(CC2CCCO2)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc1C
InChIInChI=1S/C19H21ClN4O5S/c1-11-12(2)30-19(21-11)22-17(25)10-23(9-14-4-3-7-29-14)18(26)13-5-6-15(20)16(8-13)24(27)28/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,21,22,25)
InChIKeyLSQGZQCGWAPOLR-UHFFFAOYSA-N
MW452.92 g/mol
LogP3.58
Rot. Bonds7

About 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide

4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 5145350) has the molecular formula C19H21ClN4O5S and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID5145350
Molecular FormulaC19H21ClN4O5S
Molecular Weight452.92 g/mol
Exact Mass452.09
IUPAC Name4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1nc(NC(=O)CN(CC2CCCO2)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc1C
InChIInChI=1S/C19H21ClN4O5S/c1-11-12(2)30-19(21-11)22-17(25)10-23(9-14-4-3-7-29-14)18(26)13-5-6-15(20)16(8-13)24(27)28/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,21,22,25)
InChIKeyLSQGZQCGWAPOLR-UHFFFAOYSA-N
XLogP3.58
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
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

N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1059457
3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 4008748
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3,5-difluoro-N-(oxolan-2-ylmethyl)benzamide
CID 3278116
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3911583
4-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 7225517
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methyl-3-nitrobenzamide
CID 5212449
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 3383835
3,4-dichloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 5198515
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4258258
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 42770793
N-(cyclohexylmethyl)-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4523802

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 5145350) is 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide is Cc1nc(NC(=O)CN(CC2CCCO2)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc1C.
What is the InChIKey of 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is LSQGZQCGWAPOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5S/c1-11-12(2)30-19(21-11)22-17(25)10-23(9-14-4-3-7-29-14)18(26)13-5-6-15(20)16(8-13)24(27)28/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,21,22,25).
What are the key properties of 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide?
4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 452.92 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 5145350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).