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

C29H37N5O4S2 — CID 98413485

IUPACN-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](c1ccccc1)n1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C29H37N5O4S2/c1-22(23-10-5-4-6-11-23)34-28(24-12-9-15-26(20-24)40(36,37)33-16-18-38-19-17-33)31-32-29(34)39-21-27(35)30-25-13-7-2-3-8-14-25/h4-6,9-12,15,20,22,25H,2-3,7-8,13-14,16-19,21H2,1H3,(H,30,35)/t22-/m0/s1
InChIKeyNJYBEASUNJBUMS-QFIPXVFZSA-N
MW583.78 g/mol
LogP4.51
Rot. Bonds9

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

N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 98413485) has the molecular formula C29H37N5O4S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID98413485
Molecular FormulaC29H37N5O4S2
Molecular Weight583.78 g/mol
Exact Mass583.23
IUPAC NameN-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](c1ccccc1)n1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C29H37N5O4S2/c1-22(23-10-5-4-6-11-23)34-28(24-12-9-15-26(20-24)40(36,37)33-16-18-38-19-17-33)31-32-29(34)39-21-27(35)30-25-13-7-2-3-8-14-25/h4-6,9-12,15,20,22,25H,2-3,7-8,13-14,16-19,21H2,1H3,(H,30,35)/t22-/m0/s1
InChIKeyNJYBEASUNJBUMS-QFIPXVFZSA-N
XLogP4.51
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 5115058
N-cyclohexyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4019760
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 98407372
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 4166084
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27917837
4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98420247
N-cyclopropyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4648059
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
N-cyclopentyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213562
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2403740
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2561639

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 98413485) is N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H](c1ccccc1)n1c(SCC(=O)NC2CCCCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NJYBEASUNJBUMS-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N5O4S2/c1-22(23-10-5-4-6-11-23)34-28(24-12-9-15-26(20-24)40(36,37)33-16-18-38-19-17-33)31-32-29(34)39-21-27(35)30-25-13-7-2-3-8-14-25/h4-6,9-12,15,20,22,25H,2-3,7-8,13-14,16-19,21H2,1H3,(H,30,35)/t22-/m0/s1.
What are the key properties of N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 583.78 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 98413485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).