(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

C20H25N5O3S2 — CID 95073552

IUPAC(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1
InChIInChI=1S/C20H25N5O3S2/c1-13(2)24-11-18(21-12-24)30(27,28)25-8-4-5-15(10-25)19(26)23-20-22-16-7-6-14(3)9-17(16)29-20/h6-7,9,11-13,15H,4-5,8,10H2,1-3H3,(H,22,23,26)/t15-/m0/s1
InChIKeyKEOPIYMOFPPRIG-HNNXBMFYSA-N
MW447.59 g/mol
LogP3.42
Rot. Bonds5

About (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 95073552) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID95073552
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1
InChIInChI=1S/C20H25N5O3S2/c1-13(2)24-11-18(21-12-24)30(27,28)25-8-4-5-15(10-25)19(26)23-20-22-16-7-6-14(3)9-17(16)29-20/h6-7,9,11-13,15H,4-5,8,10H2,1-3H3,(H,22,23,26)/t15-/m0/s1
InChIKeyKEOPIYMOFPPRIG-HNNXBMFYSA-N
XLogP3.42
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073448
(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073513
N-(3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085777
(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073508
(3R)-N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073543
(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073532
(3R)-N-cyclopentyl-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073466
N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085780
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95073445
(3R)-1-(cyclopropanecarbonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94819627
1-butanoyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 60526922

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 95073552) is (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1.
What is the InChIKey of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KEOPIYMOFPPRIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-13(2)24-11-18(21-12-24)30(27,28)25-8-4-5-15(10-25)19(26)23-20-22-16-7-6-14(3)9-17(16)29-20/h6-7,9,11-13,15H,4-5,8,10H2,1-3H3,(H,22,23,26)/t15-/m0/s1.
What are the key properties of (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95073552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).