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

C29H43N5O4S2 — CID 98418007

IUPAC(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
SMILESC[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C29H43N5O4S2/c1-22(28(35)32(2)24-12-8-5-9-13-24)39-29-31-30-27(34(29)25-14-6-3-4-7-15-25)23-11-10-16-26(21-23)40(36,37)33-17-19-38-20-18-33/h10-11,16,21-22,24-25H,3-9,12-15,17-20H2,1-2H3/t22-/m0/s1
InChIKeyIXPZKFHEVVBDLD-QFIPXVFZSA-N
MW589.83 g/mol
LogP5.13
Rot. Bonds8

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

(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide (PubChem CID 98418007) has the molecular formula C29H43N5O4S2 and a molecular weight of 589.83 g/mol. Its IUPAC name is (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
PubChem CID98418007
Molecular FormulaC29H43N5O4S2
Molecular Weight589.83 g/mol
Exact Mass589.28
IUPAC Name(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
SMILESC[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C29H43N5O4S2/c1-22(28(35)32(2)24-12-8-5-9-13-24)39-29-31-30-27(34(29)25-14-6-3-4-7-15-25)23-11-10-16-26(21-23)40(36,37)33-17-19-38-20-18-33/h10-11,16,21-22,24-25H,3-9,12-15,17-20H2,1-2H3/t22-/m0/s1
InChIKeyIXPZKFHEVVBDLD-QFIPXVFZSA-N
XLogP5.13
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide with MolForge

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Related Compounds

2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 4306165
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 5115058
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 4830324
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-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27917837
(2S)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167216
(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167215
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 55311486
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
N-cyclooctyl-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60610211
(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484464
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 4657970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide (CID 98418007) is (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide is C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)C(=O)N(C)C1CCCCC1.
What is the InChIKey of (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide?
The InChIKey is IXPZKFHEVVBDLD-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H43N5O4S2/c1-22(28(35)32(2)24-12-8-5-9-13-24)39-29-31-30-27(34(29)25-14-6-3-4-7-15-25)23-11-10-16-26(21-23)40(36,37)33-17-19-38-20-18-33/h10-11,16,21-22,24-25H,3-9,12-15,17-20H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide?
(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide has a molecular weight of 589.83 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 98418007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).