4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide

C15H18ClN3OS — CID 129006417

IUPAC4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc2c(s1)CCCC2CN(C)C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C15H18ClN3OS/c1-9-18-14-10(4-3-5-13(14)21-9)8-19(2)15(20)12-6-11(16)7-17-12/h6-7,10,17H,3-5,8H2,1-2H3
InChIKeyWLGPDXMNWXHJJI-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.63
Rot. Bonds3

About 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide

4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 129006417) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID129006417
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc2c(s1)CCCC2CN(C)C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C15H18ClN3OS/c1-9-18-14-10(4-3-5-13(14)21-9)8-19(2)15(20)12-6-11(16)7-17-12/h6-7,10,17H,3-5,8H2,1-2H3
InChIKeyWLGPDXMNWXHJJI-UHFFFAOYSA-N
XLogP3.63
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide (CID 129006417) is 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide is Cc1nc2c(s1)CCCC2CN(C)C(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is WLGPDXMNWXHJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-9-18-14-10(4-3-5-13(14)21-9)8-19(2)15(20)12-6-11(16)7-17-12/h6-7,10,17H,3-5,8H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 323.85 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 129006417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).