N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide

C17H17N3OS — CID 90495851

IUPACN-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESCn1cccc1CN(C(=O)c1nc2ccccc2s1)C1CC1
InChIInChI=1S/C17H17N3OS/c1-19-10-4-5-13(19)11-20(12-8-9-12)17(21)16-18-14-6-2-3-7-15(14)22-16/h2-7,10,12H,8-9,11H2,1H3
InChIKeyJDOVQQDGOFMWAY-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.44
Rot. Bonds4

About N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide

N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 90495851) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID90495851
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESCn1cccc1CN(C(=O)c1nc2ccccc2s1)C1CC1
InChIInChI=1S/C17H17N3OS/c1-19-10-4-5-13(19)11-20(12-8-9-12)17(21)16-18-14-6-2-3-7-15(14)22-16/h2-7,10,12H,8-9,11H2,1H3
InChIKeyJDOVQQDGOFMWAY-UHFFFAOYSA-N
XLogP3.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide (CID 90495851) is N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide is Cn1cccc1CN(C(=O)c1nc2ccccc2s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is JDOVQQDGOFMWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-19-10-4-5-13(19)11-20(12-8-9-12)17(21)16-18-14-6-2-3-7-15(14)22-16/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide?
N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 90495851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).