(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride

C17H28ClN3OS — CID 120629236

IUPAC(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
SMILESCCCC1CCc2nc(NC(=O)[C@H]3CCN[C@@H](C)C3)sc2C1.Cl
InChIInChI=1S/C17H27N3OS.ClH/c1-3-4-12-5-6-14-15(10-12)22-17(19-14)20-16(21)13-7-8-18-11(2)9-13;/h11-13,18H,3-10H2,1-2H3,(H,19,20,21);1H/t11-,12?,13-;/m0./s1
InChIKeyIXQNARVSJBDWIZ-YOGGQWRYSA-N
MW357.95 g/mol
LogP3.80
Rot. Bonds4

About (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride (PubChem CID 120629236) has the molecular formula C17H28ClN3OS and a molecular weight of 357.95 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
PubChem CID120629236
Molecular FormulaC17H28ClN3OS
Molecular Weight357.95 g/mol
Exact Mass357.16
IUPAC Name(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
SMILESCCCC1CCc2nc(NC(=O)[C@H]3CCN[C@@H](C)C3)sc2C1.Cl
InChIInChI=1S/C17H27N3OS.ClH/c1-3-4-12-5-6-14-15(10-12)22-17(19-14)20-16(21)13-7-8-18-11(2)9-13;/h11-13,18H,3-10H2,1-2H3,(H,19,20,21);1H/t11-,12?,13-;/m0./s1
InChIKeyIXQNARVSJBDWIZ-YOGGQWRYSA-N
XLogP3.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.95
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119311177
(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120641524
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylpiperidine-4-carboxamide
CID 106739831
(2R,3S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)morpholine-3-carboxamide
CID 120929484
(3S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]morpholine-3-carboxamide
CID 99699028
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
N-methyl-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62941430
2-[methyl(methylsulfonyl)amino]-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 60610311
trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 97098157
1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone
CID 63526150
3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 97027434
2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 52817496

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride (CID 120629236) is (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride is CCCC1CCc2nc(NC(=O)[C@H]3CCN[C@@H](C)C3)sc2C1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is IXQNARVSJBDWIZ-YOGGQWRYSA-N. The full InChI is InChI=1S/C17H27N3OS.ClH/c1-3-4-12-5-6-14-15(10-12)22-17(19-14)20-16(21)13-7-8-18-11(2)9-13;/h11-13,18H,3-10H2,1-2H3,(H,19,20,21);1H/t11-,12?,13-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 357.95 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120629236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).