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

C28H35N5O4S2 — CID 3506063

IUPACN-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)NCc1ccccc1
InChIInChI=1S/C28H35N5O4S2/c34-26(29-20-22-9-4-3-5-10-22)21-38-28-31-30-27(33(28)24-12-6-1-2-7-13-24)23-11-8-14-25(19-23)39(35,36)32-15-17-37-18-16-32/h3-5,8-11,14,19,24H,1-2,6-7,12-13,15-18,20-21H2,(H,29,34)
InChIKeyLRVGRFVKPHNRSM-UHFFFAOYSA-N
MW569.75 g/mol
LogP4.27
Rot. Bonds9

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

N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3506063) has the molecular formula C28H35N5O4S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3506063
Molecular FormulaC28H35N5O4S2
Molecular Weight569.75 g/mol
Exact Mass569.21
IUPAC NameN-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)NCc1ccccc1
InChIInChI=1S/C28H35N5O4S2/c34-26(29-20-22-9-4-3-5-10-22)21-38-28-31-30-27(33(28)24-12-6-1-2-7-13-24)23-11-8-14-25(19-23)39(35,36)32-15-17-37-18-16-32/h3-5,8-11,14,19,24H,1-2,6-7,12-13,15-18,20-21H2,(H,29,34)
InChIKeyLRVGRFVKPHNRSM-UHFFFAOYSA-N
XLogP4.27
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3506063) is N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LRVGRFVKPHNRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S2/c34-26(29-20-22-9-4-3-5-10-22)21-38-28-31-30-27(33(28)24-12-6-1-2-7-13-24)23-11-8-14-25(19-23)39(35,36)32-15-17-37-18-16-32/h3-5,8-11,14,19,24H,1-2,6-7,12-13,15-18,20-21H2,(H,29,34).
What are the key properties of N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 569.75 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3506063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).