N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide

C21H23ClN4O2S2 — CID 3730189

IUPACN-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C(=O)c1cccs1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H23ClN4O2S2/c1-25(2)10-4-11-26(20(28)18-5-3-12-29-18)21-24-17(14-30-21)13-19(27)23-16-8-6-15(22)7-9-16/h3,5-9,12,14H,4,10-11,13H2,1-2H3,(H,23,27)
InChIKeyDAHTWSCJBPGSPY-UHFFFAOYSA-N
MW463.03 g/mol
LogP4.64
Rot. Bonds9

About N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide

N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide (PubChem CID 3730189) has the molecular formula C21H23ClN4O2S2 and a molecular weight of 463.03 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide
PubChem CID3730189
Molecular FormulaC21H23ClN4O2S2
Molecular Weight463.03 g/mol
Exact Mass462.10
IUPAC NameN-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C(=O)c1cccs1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H23ClN4O2S2/c1-25(2)10-4-11-26(20(28)18-5-3-12-29-18)21-24-17(14-30-21)13-19(27)23-16-8-6-15(22)7-9-16/h3,5-9,12,14H,4,10-11,13H2,1-2H3,(H,23,27)
InChIKeyDAHTWSCJBPGSPY-UHFFFAOYSA-N
XLogP4.64
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-ethylthiophene-2-carboxamide
CID 1172185
N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3186572
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7525208
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-chlorophenyl)acetamide
CID 30940405
N-[4-[3-(dimethylamino)propylamino]phenyl]-2-thiophen-2-ylacetamide
CID 112981528
N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 17414617
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 41229313
N-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 51275054
N-(4-chlorophenyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 31780131
N-[3-(4-chloroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499773
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-phenylacetamide
CID 16899303
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide
CID 16898739

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide (CID 3730189) is N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide is CN(C)CCCN(C(=O)c1cccs1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide?
The InChIKey is DAHTWSCJBPGSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S2/c1-25(2)10-4-11-26(20(28)18-5-3-12-29-18)21-24-17(14-30-21)13-19(27)23-16-8-6-15(22)7-9-16/h3,5-9,12,14H,4,10-11,13H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide?
N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide has a molecular weight of 463.03 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 3730189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).