(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

C21H28ClN5O3S2 — CID 27961435

IUPAC(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H28ClN5O3S2/c1-3-26(16-10-13-32(29,30)14-16)19(28)15(2)31-21-24-23-20(25-11-6-7-12-25)27(21)18-9-5-4-8-17(18)22/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyBWPZKKFMWATNHM-HZPDHXFCSA-N
MW498.07 g/mol
LogP3.04
Rot. Bonds7

About (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (PubChem CID 27961435) has the molecular formula C21H28ClN5O3S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
PubChem CID27961435
Molecular FormulaC21H28ClN5O3S2
Molecular Weight498.07 g/mol
Exact Mass497.13
IUPAC Name(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H28ClN5O3S2/c1-3-26(16-10-13-32(29,30)14-16)19(28)15(2)31-21-24-23-20(25-11-6-7-12-25)27(21)18-9-5-4-8-17(18)22/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyBWPZKKFMWATNHM-HZPDHXFCSA-N
XLogP3.04
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide with MolForge

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Related Compounds

(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 40972624
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 17405774
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939476
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46678003
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 26011811
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 26009376
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378229
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378231
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 41358193
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The IUPAC name of (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (CID 27961435) is (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The canonical SMILES for (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is CCN(C(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The InChIKey is BWPZKKFMWATNHM-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28ClN5O3S2/c1-3-26(16-10-13-32(29,30)14-16)19(28)15(2)31-21-24-23-20(25-11-6-7-12-25)27(21)18-9-5-4-8-17(18)22/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide has a molecular weight of 498.07 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 27961435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).