N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C18H19N3O3S3 — CID 2553295

IUPACN-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2ccccc21
InChIInChI=1S/C18H19N3O3S3/c1-20-14-5-2-3-6-15(14)26-18(20)19-17(22)13-8-10-21(11-9-13)27(23,24)16-7-4-12-25-16/h2-7,12-13H,8-11H2,1H3/b19-18-
InChIKeyZRQQZYMVCBEVLS-HNENSFHCSA-N
MW421.57 g/mol
LogP2.83
Rot. Bonds3

About N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 2553295) has the molecular formula C18H19N3O3S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID2553295
Molecular FormulaC18H19N3O3S3
Molecular Weight421.57 g/mol
Exact Mass421.06
IUPAC NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2ccccc21
InChIInChI=1S/C18H19N3O3S3/c1-20-14-5-2-3-6-15(14)26-18(20)19-17(22)13-8-10-21(11-9-13)27(23,24)16-7-4-12-25-16/h2-7,12-13H,8-11H2,1H3/b19-18-
InChIKeyZRQQZYMVCBEVLS-HNENSFHCSA-N
XLogP2.83
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 2553295) is N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2ccccc21.
What is the InChIKey of N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZRQQZYMVCBEVLS-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3O3S3/c1-20-14-5-2-3-6-15(14)26-18(20)19-17(22)13-8-10-21(11-9-13)27(23,24)16-7-4-12-25-16/h2-7,12-13H,8-11H2,1H3/b19-18-.
What are the key properties of N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 2553295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).