(2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide

C18H27N3O2S — CID 95307288

IUPAC(2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide
SMILESCCC(=O)N1CCCC[C@H]1C(=O)N[C@H](C)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H27N3O2S/c1-3-16(22)21-11-7-6-9-14(21)17(23)19-12(2)18-20-13-8-4-5-10-15(13)24-18/h12,14H,3-11H2,1-2H3,(H,19,23)/t12-,14+/m1/s1
InChIKeyNKDZIZHZTXYTMB-OCCSQVGLSA-N
MW349.50 g/mol
LogP2.99
Rot. Bonds4

About (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide

(2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide (PubChem CID 95307288) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide
PubChem CID95307288
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide
SMILESCCC(=O)N1CCCC[C@H]1C(=O)N[C@H](C)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H27N3O2S/c1-3-16(22)21-11-7-6-9-14(21)17(23)19-12(2)18-20-13-8-4-5-10-15(13)24-18/h12,14H,3-11H2,1-2H3,(H,19,23)/t12-,14+/m1/s1
InChIKeyNKDZIZHZTXYTMB-OCCSQVGLSA-N
XLogP2.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-propanoylpiperidine-2-carboxamide
CID 94141438
(2R)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-propanoylpiperidine-2-carboxamide
CID 94141437
N-(5-methyl-1,3-thiazol-2-yl)-1-propanoylpiperidine-2-carboxamide
CID 47259825
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-propanoylpiperidine-2-carboxamide
CID 55963621
N-(4-hydroxy-2,2-dimethylpentyl)-1-propanoylpiperidine-2-carboxamide
CID 111480417
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide
CID 118785667
1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71683914
1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
CID 154869331
N-(3-hydroxy-4-methylpentyl)-1-propanoylpiperidine-2-carboxamide
CID 111461149
N-[2-(furan-2-yl)-2-hydroxyethyl]-1-propanoylpiperidine-2-carboxamide
CID 110906621
1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]triazole-4-carboxamide
CID 56879862
3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
CID 125441381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide (CID 95307288) is (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide is CCC(=O)N1CCCC[C@H]1C(=O)N[C@H](C)c1nc2c(s1)CCCC2.
What is the InChIKey of (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is NKDZIZHZTXYTMB-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-16(22)21-11-7-6-9-14(21)17(23)19-12(2)18-20-13-8-4-5-10-15(13)24-18/h12,14H,3-11H2,1-2H3,(H,19,23)/t12-,14+/m1/s1.
What are the key properties of (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide?
(2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-propanoyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 95307288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).