N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C18H19N3O3S3 — CID 32622153

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H19N3O3S3/c1-20(12-16-19-13-6-2-3-7-14(13)26-16)18(22)17-15(8-11-25-17)27(23,24)21-9-4-5-10-21/h2-3,6-8,11H,4-5,9-10,12H2,1H3
InChIKeyRAMHSQZFVNRDHC-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.41
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 32622153) has the molecular formula C18H19N3O3S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID32622153
Molecular FormulaC18H19N3O3S3
Molecular Weight421.57 g/mol
Exact Mass421.06
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H19N3O3S3/c1-20(12-16-19-13-6-2-3-7-14(13)26-16)18(22)17-15(8-11-25-17)27(23,24)21-9-4-5-10-21/h2-3,6-8,11H,4-5,9-10,12H2,1H3
InChIKeyRAMHSQZFVNRDHC-UHFFFAOYSA-N
XLogP3.41
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 32886702
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 51338589
N-methyl-3-pyrrolidin-1-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55549165
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32623057
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41440007
N-methyl-N-(2-pyridin-2-ylethyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037324
N-(2-anilino-2-oxoethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55637487
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 43051837
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 17426516
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 39966577
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 32622153) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is RAMHSQZFVNRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S3/c1-20(12-16-19-13-6-2-3-7-14(13)26-16)18(22)17-15(8-11-25-17)27(23,24)21-9-4-5-10-21/h2-3,6-8,11H,4-5,9-10,12H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 32622153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).