(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide

C23H27N5OS2 — CID 41170614

IUPAC(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H27N5OS2/c1-16(22(29)24-17-7-9-18(10-8-17)27-13-3-2-4-14-27)31-23-26-25-21(20-6-5-15-30-20)28(23)19-11-12-19/h5-10,15-16,19H,2-4,11-14H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyAVNHXSZDMDHRGC-MRXNPFEDSA-N
MW453.64 g/mol
LogP5.45
Rot. Bonds7

About (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 41170614) has the molecular formula C23H27N5OS2 and a molecular weight of 453.64 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID41170614
Molecular FormulaC23H27N5OS2
Molecular Weight453.64 g/mol
Exact Mass453.17
IUPAC Name(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H27N5OS2/c1-16(22(29)24-17-7-9-18(10-8-17)27-13-3-2-4-14-27)31-23-26-25-21(20-6-5-15-30-20)28(23)19-11-12-19/h5-10,15-16,19H,2-4,11-14H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyAVNHXSZDMDHRGC-MRXNPFEDSA-N
XLogP5.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878774
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CID 7649039
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383103
(2S)-N-(3-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7649032
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 41167710
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 46822934
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
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 46626455
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 60598265
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9318245

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide (CID 41170614) is (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide is C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is AVNHXSZDMDHRGC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5OS2/c1-16(22(29)24-17-7-9-18(10-8-17)27-13-3-2-4-14-27)31-23-26-25-21(20-6-5-15-30-20)28(23)19-11-12-19/h5-10,15-16,19H,2-4,11-14H2,1H3,(H,24,29)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide?
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 453.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 41170614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).