(2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide

C26H34N4O3S — CID 163518005

IUPAC(2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide
SMILESCN[C@H](CCc1ccc(-c2ccc3sc(=O)n(CCOC)c3c2)cc1)NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C26H34N4O3S/c1-27-24(29-25(31)21-5-3-4-14-28-21)13-8-18-6-9-19(10-7-18)20-11-12-23-22(17-20)30(15-16-33-2)26(32)34-23/h6-7,9-12,17,21,24,27-28H,3-5,8,13-16H2,1-2H3,(H,29,31)/t21-,24-/m0/s1
InChIKeyDIKJDLWSTRVSKI-URXFXBBRSA-N
MW482.65 g/mol
LogP3.11
Rot. Bonds10

About (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide

(2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide (PubChem CID 163518005) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide
PubChem CID163518005
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name(2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide
SMILESCN[C@H](CCc1ccc(-c2ccc3sc(=O)n(CCOC)c3c2)cc1)NC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C26H34N4O3S/c1-27-24(29-25(31)21-5-3-4-14-28-21)13-8-18-6-9-19(10-7-18)20-11-12-23-22(17-20)30(15-16-33-2)26(32)34-23/h6-7,9-12,17,21,24,27-28H,3-5,8,13-16H2,1-2H3,(H,29,31)/t21-,24-/m0/s1
InChIKeyDIKJDLWSTRVSKI-URXFXBBRSA-N
XLogP3.11
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(1S)-1-cyano-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]propyl]piperidine-2-carboxamide
CID 143817087
(2S)-N-[(1S)-1-cyano-3-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]propyl]piperidine-2-carboxamide
CID 143817107
(2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide
CID 143817099
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399
(2S)-N-[(1S)-1-cyano-3-[4-[3-(piperidine-1-carbonyl)phenyl]phenyl]propyl]piperidine-2-carboxamide;molecular hydrogen
CID 143817119
N-[[4-(2-methoxyethoxy)phenyl]methyl]piperidine-2-carboxamide
CID 119289286
(2S)-N-[(1S)-1-cyano-3-[4-(6-cyano-3-pyridinyl)phenyl]propyl]piperidine-2-carboxamide
CID 143817083
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidine-2-carboxamide
CID 119319806
(2R)-N-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
CID 100642737
(2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67772924
N-[(E,3S)-6-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583651

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide (CID 163518005) is (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide is CN[C@H](CCc1ccc(-c2ccc3sc(=O)n(CCOC)c3c2)cc1)NC(=O)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide?
The InChIKey is DIKJDLWSTRVSKI-URXFXBBRSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-27-24(29-25(31)21-5-3-4-14-28-21)13-8-18-6-9-19(10-7-18)20-11-12-23-22(17-20)30(15-16-33-2)26(32)34-23/h6-7,9-12,17,21,24,27-28H,3-5,8,13-16H2,1-2H3,(H,29,31)/t21-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide?
(2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide has a molecular weight of 482.65 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-3-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzothiazol-5-yl]phenyl]-1-(methylamino)propyl]piperidine-2-carboxamide is sourced from PubChem (CID 163518005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).