N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide

C22H21FN6OS — CID 118034879

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide
SMILESCN(C(=O)c1ccccc1-n1nccn1)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C22H21FN6OS/c1-28(21(30)15-5-2-3-7-18(15)29-24-11-12-25-29)19-8-4-6-16(19)26-22-27-17-10-9-14(23)13-20(17)31-22/h2-3,5,7,9-13,16,19H,4,6,8H2,1H3,(H,26,27)/t16-,19-/m0/s1
InChIKeyPGYQLCUKNOYWCZ-LPHOPBHVSA-N
MW436.52 g/mol
LogP4.12
Rot. Bonds5

About N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide (PubChem CID 118034879) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide
PubChem CID118034879
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide
SMILESCN(C(=O)c1ccccc1-n1nccn1)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C22H21FN6OS/c1-28(21(30)15-5-2-3-7-18(15)29-24-11-12-25-29)19-8-4-6-16(19)26-22-27-17-10-9-14(23)13-20(17)31-22/h2-3,5,7,9-13,16,19H,4,6,8H2,1H3,(H,26,27)/t16-,19-/m0/s1
InChIKeyPGYQLCUKNOYWCZ-LPHOPBHVSA-N
XLogP4.12
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide (CID 118034879) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide is CN(C(=O)c1ccccc1-n1nccn1)[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is PGYQLCUKNOYWCZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-28(21(30)15-5-2-3-7-18(15)29-24-11-12-25-29)19-8-4-6-16(19)26-22-27-17-10-9-14(23)13-20(17)31-22/h2-3,5,7,9-13,16,19H,4,6,8H2,1H3,(H,26,27)/t16-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 436.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118034879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).