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

C16H27N5OS — CID 126447723

IUPAC(2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)N(C)CC)nnc1C1CCNCC1
InChIInChI=1S/C16H27N5OS/c1-5-11-21-14(13-7-9-17-10-8-13)18-19-16(21)23-12(3)15(22)20(4)6-2/h5,12-13,17H,1,6-11H2,2-4H3/t12-/m0/s1
InChIKeyYVOFBITXORYKSD-LBPRGKRZSA-N
MW337.49 g/mol
LogP1.89
Rot. Bonds7

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

(2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 126447723) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID126447723
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name(2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)N(C)CC)nnc1C1CCNCC1
InChIInChI=1S/C16H27N5OS/c1-5-11-21-14(13-7-9-17-10-8-13)18-19-16(21)23-12(3)15(22)20(4)6-2/h5,12-13,17H,1,6-11H2,2-4H3/t12-/m0/s1
InChIKeyYVOFBITXORYKSD-LBPRGKRZSA-N
XLogP1.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-N-cyclopentyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126438872
(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride
CID 154905547
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 46618748
(2R)-N-(1-cyanocyclohexyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 8739218
N-tert-butyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234598
N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121498778
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78764369
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
N-cyclohexyl-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764133
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16502682
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 40701987

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 126447723) is (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)N(C)CC)nnc1C1CCNCC1.
What is the InChIKey of (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is YVOFBITXORYKSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-5-11-21-14(13-7-9-17-10-8-13)18-19-16(21)23-12(3)15(22)20(4)6-2/h5,12-13,17H,1,6-11H2,2-4H3/t12-/m0/s1.
What are the key properties of (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 337.49 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-N-methyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 126447723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).