(2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C16H27N5OS — CID 9380023

IUPAC(2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(CCN2CCCCC2)nnc1S[C@H](C)C(=O)NC
InChIInChI=1S/C16H27N5OS/c1-4-9-21-14(8-12-20-10-6-5-7-11-20)18-19-16(21)23-13(2)15(22)17-3/h4,13H,1,5-12H2,2-3H3,(H,17,22)/t13-/m1/s1
InChIKeyFTBWATWEFQBQHV-CYBMUJFWSA-N
MW337.49 g/mol
LogP1.72
Rot. Bonds8

About (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 9380023) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID9380023
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name(2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(CCN2CCCCC2)nnc1S[C@H](C)C(=O)NC
InChIInChI=1S/C16H27N5OS/c1-4-9-21-14(8-12-20-10-6-5-7-11-20)18-19-16(21)23-13(2)15(22)17-3/h4,13H,1,5-12H2,2-3H3,(H,17,22)/t13-/m1/s1
InChIKeyFTBWATWEFQBQHV-CYBMUJFWSA-N
XLogP1.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9380014
acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 154906114
(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 51727727
2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 24580042
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 55664857
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16502682
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
N-tert-butyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234598
(2S)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40530026
(2S)-N-cyclohexyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40744742
4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407797
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 8887943

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 9380023) is (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(CCN2CCCCC2)nnc1S[C@H](C)C(=O)NC.
What is the InChIKey of (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FTBWATWEFQBQHV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-4-9-21-14(8-12-20-10-6-5-7-11-20)18-19-16(21)23-13(2)15(22)17-3/h4,13H,1,5-12H2,2-3H3,(H,17,22)/t13-/m1/s1.
What are the key properties of (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 337.49 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 9380023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).