N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H27N5O4S2 — CID 655412

IUPACN-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H27N5O4S2/c1-24-19(22-23-20(24)30-14-18(26)21-16-4-2-3-5-16)15-6-8-17(9-7-15)31(27,28)25-10-12-29-13-11-25/h6-9,16H,2-5,10-14H2,1H3,(H,21,26)
InChIKeyDKPHXMYJBPCQRE-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.65
Rot. Bonds7

About N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 655412) has the molecular formula C20H27N5O4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID655412
Molecular FormulaC20H27N5O4S2
Molecular Weight465.60 g/mol
Exact Mass465.15
IUPAC NameN-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H27N5O4S2/c1-24-19(22-23-20(24)30-14-18(26)21-16-4-2-3-5-16)15-6-8-17(9-7-15)31(27,28)25-10-12-29-13-11-25/h6-9,16H,2-5,10-14H2,1H3,(H,21,26)
InChIKeyDKPHXMYJBPCQRE-UHFFFAOYSA-N
XLogP1.65
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 655412) is N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DKPHXMYJBPCQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S2/c1-24-19(22-23-20(24)30-14-18(26)21-16-4-2-3-5-16)15-6-8-17(9-7-15)31(27,28)25-10-12-29-13-11-25/h6-9,16H,2-5,10-14H2,1H3,(H,21,26).
What are the key properties of N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.60 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 655412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).