5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide

C26H25Cl2N5O2S — CID 67521663

IUPAC5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccc(Cl)s2)C2CCCC2)cc1Cl
InChIInChI=1S/C26H25Cl2N5O2S/c1-35-21-7-6-18(16-20(21)27)25-30-24(17-10-12-29-13-11-17)31-33(25)15-14-32(19-4-2-3-5-19)26(34)22-8-9-23(28)36-22/h6-13,16,19H,2-5,14-15H2,1H3
InChIKeyDVXRPDQODZSBKA-UHFFFAOYSA-N
MW542.49 g/mol
LogP6.47
Rot. Bonds8

About 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide

5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide (PubChem CID 67521663) has the molecular formula C26H25Cl2N5O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide
PubChem CID67521663
Molecular FormulaC26H25Cl2N5O2S
Molecular Weight542.49 g/mol
Exact Mass541.11
IUPAC Name5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccc(Cl)s2)C2CCCC2)cc1Cl
InChIInChI=1S/C26H25Cl2N5O2S/c1-35-21-7-6-18(16-20(21)27)25-30-24(17-10-12-29-13-11-17)31-33(25)15-14-32(19-4-2-3-5-19)26(34)22-8-9-23(28)36-22/h6-13,16,19H,2-5,14-15H2,1H3
InChIKeyDVXRPDQODZSBKA-UHFFFAOYSA-N
XLogP6.47
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide (CID 67521663) is 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccc(Cl)s2)C2CCCC2)cc1Cl.
What is the InChIKey of 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide?
The InChIKey is DVXRPDQODZSBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2S/c1-35-21-7-6-18(16-20(21)27)25-30-24(17-10-12-29-13-11-17)31-33(25)15-14-32(19-4-2-3-5-19)26(34)22-8-9-23(28)36-22/h6-13,16,19H,2-5,14-15H2,1H3.
What are the key properties of 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide?
5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide has a molecular weight of 542.49 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide is sourced from PubChem (CID 67521663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).