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

C17H23N3OS — CID 99576842

IUPACN-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
SMILESCCc1nc2c(s1)[C@@H](N(C)C(=O)c1[nH]c(C)cc1C)CCC2
InChIInChI=1S/C17H23N3OS/c1-5-14-19-12-7-6-8-13(16(12)22-14)20(4)17(21)15-10(2)9-11(3)18-15/h9,13,18H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyOYPYIOFDPBGRND-ZDUSSCGKSA-N
MW317.46 g/mol
LogP3.80
Rot. Bonds3

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

N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide (PubChem CID 99576842) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
PubChem CID99576842
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
SMILESCCc1nc2c(s1)[C@@H](N(C)C(=O)c1[nH]c(C)cc1C)CCC2
InChIInChI=1S/C17H23N3OS/c1-5-14-19-12-7-6-8-13(16(12)22-14)20(4)17(21)15-10(2)9-11(3)18-15/h9,13,18H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyOYPYIOFDPBGRND-ZDUSSCGKSA-N
XLogP3.80
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide (CID 99576842) is N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide is CCc1nc2c(s1)[C@@H](N(C)C(=O)c1[nH]c(C)cc1C)CCC2.
What is the InChIKey of N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is OYPYIOFDPBGRND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-5-14-19-12-7-6-8-13(16(12)22-14)20(4)17(21)15-10(2)9-11(3)18-15/h9,13,18H,5-8H2,1-4H3/t13-/m0/s1.
What are the key properties of N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide?
N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 99576842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).