(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one

C22H28N4O4S2 — CID 41167215

IUPAC(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
SMILESO=C1CCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1
InChIInChI=1S/C22H28N4O4S2/c27-19-9-4-10-20(19)31-22-24-23-21(26(22)17-6-1-2-7-17)16-5-3-8-18(15-16)32(28,29)25-11-13-30-14-12-25/h3,5,8,15,17,20H,1-2,4,6-7,9-14H2/t20-/m1/s1
InChIKeyNBVRHKWVZSZKJH-HXUWFJFHSA-N
MW476.62 g/mol
LogP3.29
Rot. Bonds6

About (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one

(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one (PubChem CID 41167215) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
PubChem CID41167215
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
SMILESO=C1CCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1
InChIInChI=1S/C22H28N4O4S2/c27-19-9-4-10-20(19)31-22-24-23-21(26(22)17-6-1-2-7-17)16-5-3-8-18(15-16)32(28,29)25-11-13-30-14-12-25/h3,5,8,15,17,20H,1-2,4,6-7,9-14H2/t20-/m1/s1
InChIKeyNBVRHKWVZSZKJH-HXUWFJFHSA-N
XLogP3.29
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 41167216
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 5115058
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27917837
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-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 4306165
(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 98418007
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 98407372
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfonylmorpholine
CID 4094415
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
CID 4152869
(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40937998
(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25385728
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The IUPAC name of (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one (CID 41167215) is (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one.
What is the SMILES notation for (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The canonical SMILES for (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one is O=C1CCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1.
What is the InChIKey of (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The InChIKey is NBVRHKWVZSZKJH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c27-19-9-4-10-20(19)31-22-24-23-21(26(22)17-6-1-2-7-17)16-5-3-8-18(15-16)32(28,29)25-11-13-30-14-12-25/h3,5,8,15,17,20H,1-2,4,6-7,9-14H2/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
(2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one has a molecular weight of 476.62 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one is sourced from PubChem (CID 41167215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).