(3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C14H19N3O3S — CID 148630570

IUPAC(3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC=CCONC(=O)N1C[C@@H](C)C=C(c2nccs2)[C@H]1CO
InChIInChI=1S/C14H19N3O3S/c1-3-5-20-16-14(19)17-8-10(2)7-11(12(17)9-18)13-15-4-6-21-13/h3-4,6-7,10,12,18H,1,5,8-9H2,2H3,(H,16,19)/t10-,12+/m0/s1
InChIKeyNIBGJHXWCWPNRZ-CMPLNLGQSA-N
MW309.39 g/mol
LogP1.67
Rot. Bonds5

About (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

(3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 148630570) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name(3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID148630570
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC=CCONC(=O)N1C[C@@H](C)C=C(c2nccs2)[C@H]1CO
InChIInChI=1S/C14H19N3O3S/c1-3-5-20-16-14(19)17-8-10(2)7-11(12(17)9-18)13-15-4-6-21-13/h3-4,6-7,10,12,18H,1,5,8-9H2,2H3,(H,16,19)/t10-,12+/m0/s1
InChIKeyNIBGJHXWCWPNRZ-CMPLNLGQSA-N
XLogP1.67
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-7-oxo-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-2-yl]methyl methanesulfonate
CID 145162087
4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122673521
4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122668398
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 175438688
(2R)-2-prop-2-enoxy-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761185
ethyl 4-(1,3-thiazol-2-ylcarbamoyl)piperazine-1-carboxylate
CID 47148348
methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate
CID 90383280
ethyl (4R)-6-[[3,3-difluoro-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate;methanol
CID 142350434
hydroxymethyl 1,3-thiazole-2-carboxylate
CID 145074713
methyl 1-(1,3-thiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 110486174
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 175438699
methyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carbohydrazide;1,3-thiazole-2-carboxylic acid;5-(1,3-thiazol-2-yl)-1H-1,2,4-triazol-3-amine
CID 162009151

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 148630570) is (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is C=CCONC(=O)N1C[C@@H](C)C=C(c2nccs2)[C@H]1CO.
What is the InChIKey of (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is NIBGJHXWCWPNRZ-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-5-20-16-14(19)17-8-10(2)7-11(12(17)9-18)13-15-4-6-21-13/h3-4,6-7,10,12,18H,1,5,8-9H2,2H3,(H,16,19)/t10-,12+/m0/s1.
What are the key properties of (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
(3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 148630570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).