2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide

C21H29N5OS — CID 51308284

IUPAC2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)N(C)c3ccccc3)n2C2CC2)CC1
InChIInChI=1S/C21H29N5OS/c1-15-11-13-25(14-12-15)20-22-23-21(26(20)18-9-10-18)28-16(2)19(27)24(3)17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3
InChIKeyJTSHJKJEJBLNCL-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.99
Rot. Bonds6

About 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide (PubChem CID 51308284) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
PubChem CID51308284
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)N(C)c3ccccc3)n2C2CC2)CC1
InChIInChI=1S/C21H29N5OS/c1-15-11-13-25(14-12-15)20-22-23-21(26(20)18-9-10-18)28-16(2)19(27)24(3)17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3
InChIKeyJTSHJKJEJBLNCL-UHFFFAOYSA-N
XLogP3.99
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide with MolForge

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Related Compounds

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55486404
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42886979
(2S)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40803822
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 51319340
N-(4-bromophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688468
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 75866290
(2R)-N-(tert-butylcarbamoyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42334296
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 4815169
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 134038614
(2R)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 9320924
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 16961456
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 42334485

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide (CID 51308284) is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide is CC1CCN(c2nnc(SC(C)C(=O)N(C)c3ccccc3)n2C2CC2)CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
The InChIKey is JTSHJKJEJBLNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-15-11-13-25(14-12-15)20-22-23-21(26(20)18-9-10-18)28-16(2)19(27)24(3)17-7-5-4-6-8-17/h4-8,15-16,18H,9-14H2,1-3H3.
What are the key properties of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide?
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide has a molecular weight of 399.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 51308284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).