N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide

C25H25ClN6OS — CID 77409425

IUPACN-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(C(=CCCN(C)C)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C25H25ClN6OS/c1-16(33)30-23-13-18(10-11-27-23)22-14-21(24(34-22)25-28-15-29-31-25)20(5-4-12-32(2)3)17-6-8-19(26)9-7-17/h5-11,13-15H,4,12H2,1-3H3,(H,27,30,33)(H,28,29,31)
InChIKeyVSSVHIPDEZSILK-UHFFFAOYSA-N
MW493.04 g/mol
LogP5.59
Rot. Bonds8

About N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide

N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide (PubChem CID 77409425) has the molecular formula C25H25ClN6OS and a molecular weight of 493.04 g/mol. Its IUPAC name is N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
PubChem CID77409425
Molecular FormulaC25H25ClN6OS
Molecular Weight493.04 g/mol
Exact Mass492.15
IUPAC NameN-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(C(=CCCN(C)C)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C25H25ClN6OS/c1-16(33)30-23-13-18(10-11-27-23)22-14-21(24(34-22)25-28-15-29-31-25)20(5-4-12-32(2)3)17-6-8-19(26)9-7-17/h5-11,13-15H,4,12H2,1-3H3,(H,27,30,33)(H,28,29,31)
InChIKeyVSSVHIPDEZSILK-UHFFFAOYSA-N
XLogP5.59
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.04
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[(4-chlorophenyl)-(propylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
CID 90320800
N-[4-[4-(4-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[b]thiophen-2-yl]-2-pyridinyl]acetamide
CID 56971355
N-[4-[4-ethoxy-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-2-pyridinyl]pyridine-4-carboxamide
CID 58094800
N-[4-[4-(2-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-2-pyridinyl]acetamide
CID 58095072
4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine
CID 141325603
N-[4-(4,5-dimethylthiophen-2-yl)-2-pyridinyl]acetamide
CID 58094790
N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide
CID 88589409
1-[4-[4-[[3-(aminomethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
CID 149277993
1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
CID 149086842
N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 59529641
(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol
CID 88589292
N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide
CID 86688667

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide (CID 77409425) is N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cc(C(=CCCN(C)C)c3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The InChIKey is VSSVHIPDEZSILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6OS/c1-16(33)30-23-13-18(10-11-27-23)22-14-21(24(34-22)25-28-15-29-31-25)20(5-4-12-32(2)3)17-6-8-19(26)9-7-17/h5-11,13-15H,4,12H2,1-3H3,(H,27,30,33)(H,28,29,31).
What are the key properties of N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide has a molecular weight of 493.04 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(4-chlorophenyl)-4-(dimethylamino)but-1-enyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 77409425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).