(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide

C20H22N4OS2 — CID 9321523

IUPAC(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H22N4OS2/c1-13(15-7-4-3-5-8-15)21-19(25)14(2)27-20-23-22-18(17-9-6-12-26-17)24(20)16-10-11-16/h3-9,12-14,16H,10-11H2,1-2H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyKHTZLDUNVVHBCW-KBPBESRZSA-N
MW398.56 g/mol
LogP4.70
Rot. Bonds7

About (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide

(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 9321523) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID9321523
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H22N4OS2/c1-13(15-7-4-3-5-8-15)21-19(25)14(2)27-20-23-22-18(17-9-6-12-26-17)24(20)16-10-11-16/h3-9,12-14,16H,10-11H2,1-2H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyKHTZLDUNVVHBCW-KBPBESRZSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 41235221
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 41291903
N'-[(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8879004
(2R)-N-benzyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878822
3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 60598267
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 9383127
(2R)-N-(tert-butylcarbamoyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9383151
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 42975706
(2R)-N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878774
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 60598295
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11934518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide (CID 9321523) is (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide is C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is KHTZLDUNVVHBCW-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-13(15-7-4-3-5-8-15)21-19(25)14(2)27-20-23-22-18(17-9-6-12-26-17)24(20)16-10-11-16/h3-9,12-14,16H,10-11H2,1-2H3,(H,21,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide?
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 398.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 9321523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).