N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C20H27N5O2S — CID 2958361

IUPACN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1
InChIInChI=1S/C20H27N5O2S/c1-13-8-10-15(11-9-13)19(27)21-14(2)18-23-24-20(25(18)3)28-12-17(26)22-16-6-4-5-7-16/h8-11,14,16H,4-7,12H2,1-3H3,(H,21,27)(H,22,26)
InChIKeyQEIGDBUCQZDZPE-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.77
Rot. Bonds7

About N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 2958361) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
PubChem CID2958361
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1
InChIInChI=1S/C20H27N5O2S/c1-13-8-10-15(11-9-13)19(27)21-14(2)18-23-24-20(25(18)3)28-12-17(26)22-16-6-4-5-7-16/h8-11,14,16H,4-7,12H2,1-3H3,(H,21,27)(H,22,26)
InChIKeyQEIGDBUCQZDZPE-UHFFFAOYSA-N
XLogP2.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 2958361) is N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1.
What is the InChIKey of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is QEIGDBUCQZDZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-13-8-10-15(11-9-13)19(27)21-14(2)18-23-24-20(25(18)3)28-12-17(26)22-16-6-4-5-7-16/h8-11,14,16H,4-7,12H2,1-3H3,(H,21,27)(H,22,26).
What are the key properties of N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 401.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 2958361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).