4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide

C16H15N5O2S2 — CID 7857191

IUPAC4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
SMILESC[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H15N5O2S2/c1-9(15(23)18-11-6-4-10(5-7-11)13(17)22)25-16-19-14(20-21-16)12-3-2-8-24-12/h2-9H,1H3,(H2,17,22)(H,18,23)(H,19,20,21)/t9-/m1/s1
InChIKeyKKXQJZWVCICYNP-SECBINFHSA-N
MW373.46 g/mol
LogP2.75
Rot. Bonds6

About 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide

4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide (PubChem CID 7857191) has the molecular formula C16H15N5O2S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
PubChem CID7857191
Molecular FormulaC16H15N5O2S2
Molecular Weight373.46 g/mol
Exact Mass373.07
IUPAC Name4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
SMILESC[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H15N5O2S2/c1-9(15(23)18-11-6-4-10(5-7-11)13(17)22)25-16-19-14(20-21-16)12-3-2-8-24-12/h2-9H,1H3,(H2,17,22)(H,18,23)(H,19,20,21)/t9-/m1/s1
InChIKeyKKXQJZWVCICYNP-SECBINFHSA-N
XLogP2.75
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361109
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CID 41323944
(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456909
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2390270
N-(3-sulfamoylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55418686
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857155
N-(2-methylsulfanylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140075
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40683418
N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 17408787
N-(5-chloro-2-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide (CID 7857191) is 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide is C[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide?
The InChIKey is KKXQJZWVCICYNP-SECBINFHSA-N. The full InChI is InChI=1S/C16H15N5O2S2/c1-9(15(23)18-11-6-4-10(5-7-11)13(17)22)25-16-19-14(20-21-16)12-3-2-8-24-12/h2-9H,1H3,(H2,17,22)(H,18,23)(H,19,20,21)/t9-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide?
4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide has a molecular weight of 373.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide is sourced from PubChem (CID 7857191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).