(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride

C18H30ClN3OS — CID 120641524

IUPAC(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2nc3c(s2)CC(C(C)(C)C)CC3)CCN1.Cl
InChIInChI=1S/C18H29N3OS.ClH/c1-11-9-12(7-8-19-11)16(22)21-17-20-14-6-5-13(18(2,3)4)10-15(14)23-17;/h11-13,19H,5-10H2,1-4H3,(H,20,21,22);1H/t11-,12-,13?;/m0./s1
InChIKeyLWUMUKNJTLZRSD-TVPPKBNJSA-N
MW371.98 g/mol
LogP4.04
Rot. Bonds2

About (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120641524) has the molecular formula C18H30ClN3OS and a molecular weight of 371.98 g/mol. Its IUPAC name is (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120641524
Molecular FormulaC18H30ClN3OS
Molecular Weight371.98 g/mol
Exact Mass371.18
IUPAC Name(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2nc3c(s2)CC(C(C)(C)C)CC3)CCN1.Cl
InChIInChI=1S/C18H29N3OS.ClH/c1-11-9-12(7-8-19-11)16(22)21-17-20-14-6-5-13(18(2,3)4)10-15(14)23-17;/h11-13,19H,5-10H2,1-4H3,(H,20,21,22);1H/t11-,12-,13?;/m0./s1
InChIKeyLWUMUKNJTLZRSD-TVPPKBNJSA-N
XLogP4.04
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.98
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 120629236
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylpiperidine-4-carboxamide
CID 106739831
N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
CID 40773721
N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119311177
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 106738614
(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 124512009
N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 29203576
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)acetamide
CID 17011175
2-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 42280047
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-imidazol-1-ylpropanamide
CID 46970083
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 51083284
2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 51583989

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120641524) is (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)Nc2nc3c(s2)CC(C(C)(C)C)CC3)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is LWUMUKNJTLZRSD-TVPPKBNJSA-N. The full InChI is InChI=1S/C18H29N3OS.ClH/c1-11-9-12(7-8-19-11)16(22)21-17-20-14-6-5-13(18(2,3)4)10-15(14)23-17;/h11-13,19H,5-10H2,1-4H3,(H,20,21,22);1H/t11-,12-,13?;/m0./s1.
What are the key properties of (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 371.98 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120641524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).