N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C18H23N3O3S3 — CID 41397830

IUPACN-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESC[C@@H]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2C1
InChIInChI=1S/C18H23N3O3S3/c1-12-4-5-14-15(11-12)26-18(19-14)20-17(22)13-6-8-21(9-7-13)27(23,24)16-3-2-10-25-16/h2-3,10,12-13H,4-9,11H2,1H3,(H,19,20,22)/t12-/m1/s1
InChIKeyMEXBXFYRUINFAP-GFCCVEGCSA-N
MW425.60 g/mol
LogP3.37
Rot. Bonds4

About N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 41397830) has the molecular formula C18H23N3O3S3 and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID41397830
Molecular FormulaC18H23N3O3S3
Molecular Weight425.60 g/mol
Exact Mass425.09
IUPAC NameN-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESC[C@@H]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2C1
InChIInChI=1S/C18H23N3O3S3/c1-12-4-5-14-15(11-12)26-18(19-14)20-17(22)13-6-8-21(9-7-13)27(23,24)16-3-2-10-25-16/h2-3,10,12-13H,4-9,11H2,1H3,(H,19,20,22)/t12-/m1/s1
InChIKeyMEXBXFYRUINFAP-GFCCVEGCSA-N
XLogP3.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43063466
1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16828552
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16800096
(3R)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51929683
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830561
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 16559289
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41166645
1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246356
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830556
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830554
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26291752

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 41397830) is N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is C[C@@H]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2C1.
What is the InChIKey of N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is MEXBXFYRUINFAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N3O3S3/c1-12-4-5-14-15(11-12)26-18(19-14)20-17(22)13-6-8-21(9-7-13)27(23,24)16-3-2-10-25-16/h2-3,10,12-13H,4-9,11H2,1H3,(H,19,20,22)/t12-/m1/s1.
What are the key properties of N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 41397830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).