2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

C15H21N3O4S — CID 175912943

IUPAC2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCN1CC=C(c2nc(C(=O)O)c(NC(=O)OC(C)(C)C)s2)CC1
InChIInChI=1S/C15H21N3O4S/c1-15(2,3)22-14(21)17-12-10(13(19)20)16-11(23-12)9-5-7-18(4)8-6-9/h5H,6-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyXCBDDIDNRVMNTP-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.91
Rot. Bonds3

About 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 175912943) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID175912943
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCN1CC=C(c2nc(C(=O)O)c(NC(=O)OC(C)(C)C)s2)CC1
InChIInChI=1S/C15H21N3O4S/c1-15(2,3)22-14(21)17-12-10(13(19)20)16-11(23-12)9-5-7-18(4)8-6-9/h5H,6-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyXCBDDIDNRVMNTP-UHFFFAOYSA-N
XLogP2.91
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182197
ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
CID 144595105
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 58182201
tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]carbamate
CID 86721008
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 123571753
tert-butyl N-[4-carbamoyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 141395789
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680034
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139916466
tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
CID 163288774
tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86713771
tert-butyl N-[4-(azocane-1-carbonyl)thiadiazol-5-yl]carbamate
CID 75425993
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
CID 46941677

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 175912943) is 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is CN1CC=C(c2nc(C(=O)O)c(NC(=O)OC(C)(C)C)s2)CC1.
What is the InChIKey of 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XCBDDIDNRVMNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-15(2,3)22-14(21)17-12-10(13(19)20)16-11(23-12)9-5-7-18(4)8-6-9/h5H,6-8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175912943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).