(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

C18H23N5O2S — CID 7877557

IUPAC(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCCNC(=O)NC(=O)[C@H](Sc1nnc2n1CCCCC2)c1ccccc1
InChIInChI=1S/C18H23N5O2S/c1-2-19-17(25)20-16(24)15(13-9-5-3-6-10-13)26-18-22-21-14-11-7-4-8-12-23(14)18/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3,(H2,19,20,24,25)/t15-/m1/s1
InChIKeyJDJKFQPZYFUVBQ-OAHLLOKOSA-N
MW373.48 g/mol
LogP2.68
Rot. Bonds5

About (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 7877557) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound Name(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID7877557
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCCNC(=O)NC(=O)[C@H](Sc1nnc2n1CCCCC2)c1ccccc1
InChIInChI=1S/C18H23N5O2S/c1-2-19-17(25)20-16(24)15(13-9-5-3-6-10-13)26-18-22-21-14-11-7-4-8-12-23(14)18/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3,(H2,19,20,24,25)/t15-/m1/s1
InChIKeyJDJKFQPZYFUVBQ-OAHLLOKOSA-N
XLogP2.68
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide with MolForge

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Related Compounds

(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7416988
(2R)-N-(4-fluorophenyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876820
N-(3-chloro-4-methylphenyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 4855825
(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41258733
(2S)-N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 7416683
(2S)-N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877107
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-piperidin-1-ylacetamide
CID 26551632
(2R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 51928975
(2S)-N-(ethylcarbamoyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 7898093
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzoic acid
CID 43415521
N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid
CID 83038460

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 7877557) is (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is CCNC(=O)NC(=O)[C@H](Sc1nnc2n1CCCCC2)c1ccccc1.
What is the InChIKey of (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is JDJKFQPZYFUVBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-2-19-17(25)20-16(24)15(13-9-5-3-6-10-13)26-18-22-21-14-11-7-4-8-12-23(14)18/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3,(H2,19,20,24,25)/t15-/m1/s1.
What are the key properties of (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 373.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 7877557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).