N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide

C22H25ClN4O2S — CID 51645392

IUPACN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C22H25ClN4O2S/c1-13-12-16(25-21(29)22(2,3)4)30-18(13)20(28)26-17(19-24-10-11-27(19)5)14-6-8-15(23)9-7-14/h6-12,17H,1-5H3,(H,25,29)(H,26,28)/t17-/m0/s1
InChIKeyACSSMMXISKTLNF-KRWDZBQOSA-N
MW444.99 g/mol
LogP4.95
Rot. Bonds5

About N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide (PubChem CID 51645392) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
PubChem CID51645392
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C22H25ClN4O2S/c1-13-12-16(25-21(29)22(2,3)4)30-18(13)20(28)26-17(19-24-10-11-27(19)5)14-6-8-15(23)9-7-14/h6-12,17H,1-5H3,(H,25,29)(H,26,28)/t17-/m0/s1
InChIKeyACSSMMXISKTLNF-KRWDZBQOSA-N
XLogP4.95
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
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N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
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N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
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CID 9247935
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N-[5-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]thiophen-2-yl]furan-2-carboxamide
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N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide (CID 51645392) is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The InChIKey is ACSSMMXISKTLNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-13-12-16(25-21(29)22(2,3)4)30-18(13)20(28)26-17(19-24-10-11-27(19)5)14-6-8-15(23)9-7-14/h6-12,17H,1-5H3,(H,25,29)(H,26,28)/t17-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide has a molecular weight of 444.99 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 51645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).