(2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C14H13N5OS2 — CID 7784999

IUPAC(2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H13N5OS2/c1-9(22-13-15-8-16-19-13)12(20)18-14-17-11(7-21-14)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16,19)(H,17,18,20)/t9-/m0/s1
InChIKeyRDZQUQGDFNPZKI-VIFPVBQESA-N
MW331.43 g/mol
LogP3.05
Rot. Bonds5

About (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 7784999) has the molecular formula C14H13N5OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID7784999
Molecular FormulaC14H13N5OS2
Molecular Weight331.43 g/mol
Exact Mass331.06
IUPAC Name(2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H13N5OS2/c1-9(22-13-15-8-16-19-13)12(20)18-14-17-11(7-21-14)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16,19)(H,17,18,20)/t9-/m0/s1
InChIKeyRDZQUQGDFNPZKI-VIFPVBQESA-N
XLogP3.05
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7228846
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304864
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 46305082
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 23772584
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304865
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)propanamide;hydrochloride
CID 153333164
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7977672
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4013035
(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 94184768
(2R)-N-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785065
2-methyl-3-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 119670232

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 7784999) is (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@H](Sc1ncn[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is RDZQUQGDFNPZKI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13N5OS2/c1-9(22-13-15-8-16-19-13)12(20)18-14-17-11(7-21-14)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16,19)(H,17,18,20)/t9-/m0/s1.
What are the key properties of (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 331.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 7784999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).