(3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C24H36N4O2S — CID 98460153

IUPAC(3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc2nc(N3CCC[C@H](C(=O)NCCCN4C[C@@H](C)C[C@H](C)C4)C3)sc2c1
InChIInChI=1S/C24H36N4O2S/c1-17-12-18(2)15-27(14-17)10-5-9-25-23(29)19-6-4-11-28(16-19)24-26-21-8-7-20(30-3)13-22(21)31-24/h7-8,13,17-19H,4-6,9-12,14-16H2,1-3H3,(H,25,29)/t17-,18-,19-/m0/s1
InChIKeyCQICWBGTNIQDSJ-FHWLQOOXSA-N
MW444.65 g/mol
LogP4.01
Rot. Bonds7

About (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

(3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 98460153) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID98460153
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name(3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc2nc(N3CCC[C@H](C(=O)NCCCN4C[C@@H](C)C[C@H](C)C4)C3)sc2c1
InChIInChI=1S/C24H36N4O2S/c1-17-12-18(2)15-27(14-17)10-5-9-25-23(29)19-6-4-11-28(16-19)24-26-21-8-7-20(30-3)13-22(21)31-24/h7-8,13,17-19H,4-6,9-12,14-16H2,1-3H3,(H,25,29)/t17-,18-,19-/m0/s1
InChIKeyCQICWBGTNIQDSJ-FHWLQOOXSA-N
XLogP4.01
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 156601314
N-[3-[cyclohexyl(methyl)amino]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 126478993
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 90612068
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 90612016
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 15992581
N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 22422121
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 20883813
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 90612073
N-[3-(methanesulfonamido)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90612054
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90604215
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 124772392

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 98460153) is (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is COc1ccc2nc(N3CCC[C@H](C(=O)NCCCN4C[C@@H](C)C[C@H](C)C4)C3)sc2c1.
What is the InChIKey of (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is CQICWBGTNIQDSJ-FHWLQOOXSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-17-12-18(2)15-27(14-17)10-5-9-25-23(29)19-6-4-11-28(16-19)24-26-21-8-7-20(30-3)13-22(21)31-24/h7-8,13,17-19H,4-6,9-12,14-16H2,1-3H3,(H,25,29)/t17-,18-,19-/m0/s1.
What are the key properties of (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
(3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 444.65 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 98460153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).