(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H25N5OS — CID 135892398

IUPAC(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C20H25N5OS/c1-12(18(26)22-20(2,3)4)27-19-24-23-17(25(19)13-9-10-13)15-11-21-16-8-6-5-7-14(15)16/h5-8,11-13,21H,9-10H2,1-4H3,(H,22,26)/t12-/m1/s1
InChIKeyRFTXOWDGHVXZEB-GFCCVEGCSA-N
MW383.52 g/mol
LogP4.16
Rot. Bonds5

About (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 135892398) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID135892398
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C20H25N5OS/c1-12(18(26)22-20(2,3)4)27-19-24-23-17(25(19)13-9-10-13)15-11-21-16-8-6-5-7-14(15)16/h5-8,11-13,21H,9-10H2,1-4H3,(H,22,26)/t12-/m1/s1
InChIKeyRFTXOWDGHVXZEB-GFCCVEGCSA-N
XLogP4.16
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724608
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724584
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 135840129
(2R)-N-cyclohexyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724611
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724585
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 135892354
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 135724616
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 136772420
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 136772177
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-3-carboxamide
CID 169054028

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 135892398) is (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RFTXOWDGHVXZEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-12(18(26)22-20(2,3)4)27-19-24-23-17(25(19)13-9-10-13)15-11-21-16-8-6-5-7-14(15)16/h5-8,11-13,21H,9-10H2,1-4H3,(H,22,26)/t12-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 383.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 135892398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).