2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

C17H20ClN5O4S — CID 42771440

IUPAC2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
SMILESCN(C)CCCN(CC(=O)Nc1nccs1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H20ClN5O4S/c1-21(2)7-3-8-22(11-15(24)20-17-19-6-9-28-17)16(25)13-5-4-12(23(26)27)10-14(13)18/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,19,20,24)
InChIKeyJBBWNEPWXHJPJZ-UHFFFAOYSA-N
MW425.90 g/mol
LogP2.74
Rot. Bonds9

About 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (PubChem CID 42771440) has the molecular formula C17H20ClN5O4S and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
PubChem CID42771440
Molecular FormulaC17H20ClN5O4S
Molecular Weight425.90 g/mol
Exact Mass425.09
IUPAC Name2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
SMILESCN(C)CCCN(CC(=O)Nc1nccs1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H20ClN5O4S/c1-21(2)7-3-8-22(11-15(24)20-17-19-6-9-28-17)16(25)13-5-4-12(23(26)27)10-14(13)18/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,19,20,24)
InChIKeyJBBWNEPWXHJPJZ-UHFFFAOYSA-N
XLogP2.74
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 52.74
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

2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 3567850
3-bromo-N-[3-(dimethylamino)propyl]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 42771443
2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769043
2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4126821
2,4-dimethoxy-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-pentylbenzamide
CID 4151032
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 4668277
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide
CID 86046963

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (CID 42771440) is 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide is CN(C)CCCN(CC(=O)Nc1nccs1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The InChIKey is JBBWNEPWXHJPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O4S/c1-21(2)7-3-8-22(11-15(24)20-17-19-6-9-28-17)16(25)13-5-4-12(23(26)27)10-14(13)18/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,19,20,24).
What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide has a molecular weight of 425.90 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 42771440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).