N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide

C21H23ClN4O3S — CID 43964861

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide
SMILESCc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C21H23ClN4O3S/c1-14-5-10-17(22)20-19(14)23-21(30-20)25(12-4-11-24(2)3)18(27)13-15-6-8-16(9-7-15)26(28)29/h5-10H,4,11-13H2,1-3H3
InChIKeyCWKOBFRUNTZBIF-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.69
Rot. Bonds8

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide (PubChem CID 43964861) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide
PubChem CID43964861
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide
SMILESCc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C21H23ClN4O3S/c1-14-5-10-17(22)20-19(14)23-21(30-20)25(12-4-11-24(2)3)18(27)13-15-6-8-16(9-7-15)26(28)29/h5-10H,4,11-13H2,1-3H3
InChIKeyCWKOBFRUNTZBIF-UHFFFAOYSA-N
XLogP4.69
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.69
H-Bond Donors ≤ 50
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

N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43964858
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41341192
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
CID 43964735
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43961512
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide
CID 43997717
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide
CID 43965242
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 29073169
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 43961523
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 44992170
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 41076648
methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate
CID 43964945
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 41076545

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide (CID 43964861) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide is Cc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is CWKOBFRUNTZBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-14-5-10-17(22)20-19(14)23-21(30-20)25(12-4-11-24(2)3)18(27)13-15-6-8-16(9-7-15)26(28)29/h5-10H,4,11-13H2,1-3H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 446.96 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43964861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).