(2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H28N6OS — CID 41131929

IUPAC(2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C22H28N6OS/c1-14(30-21-25-24-19(27(21)5)15-11-12-15)20(29)23-18-13-17(22(2,3)4)26-28(18)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3,(H,23,29)/t14-/m0/s1
InChIKeyRIDCDDKUBXURDS-AWEZNQCLSA-N
MW424.57 g/mol
LogP4.30
Rot. Bonds6

About (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 41131929) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID41131929
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name(2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C22H28N6OS/c1-14(30-21-25-24-19(27(21)5)15-11-12-15)20(29)23-18-13-17(22(2,3)4)26-28(18)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3,(H,23,29)/t14-/m0/s1
InChIKeyRIDCDDKUBXURDS-AWEZNQCLSA-N
XLogP4.30
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-pyridin-2-ylsulfanylpropanamide
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(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide
CID 8010139
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
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(2S)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 9141822
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 18091234
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
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(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41117044
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 41131929) is (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is RIDCDDKUBXURDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-14(30-21-25-24-19(27(21)5)15-11-12-15)20(29)23-18-13-17(22(2,3)4)26-28(18)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3,(H,23,29)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 424.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 41131929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).