N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide

C22H21ClN6OS — CID 118024565

IUPACN-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide
SMILESCC1(Nc2nc3ccc(Cl)cc3s2)CCCC1NC(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21ClN6OS/c1-22(28-21-26-16-9-8-14(23)13-18(16)31-21)10-4-7-19(22)27-20(30)15-5-2-3-6-17(15)29-24-11-12-25-29/h2-3,5-6,8-9,11-13,19H,4,7,10H2,1H3,(H,26,28)(H,27,30)
InChIKeyIQSJPPKOSBLRHR-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.68
Rot. Bonds5

About N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide

N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 118024565) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide
PubChem CID118024565
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC NameN-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide
SMILESCC1(Nc2nc3ccc(Cl)cc3s2)CCCC1NC(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21ClN6OS/c1-22(28-21-26-16-9-8-14(23)13-18(16)31-21)10-4-7-19(22)27-20(30)15-5-2-3-6-17(15)29-24-11-12-25-29/h2-3,5-6,8-9,11-13,19H,4,7,10H2,1H3,(H,26,28)(H,27,30)
InChIKeyIQSJPPKOSBLRHR-UHFFFAOYSA-N
XLogP4.68
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide (CID 118024565) is N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide is CC1(Nc2nc3ccc(Cl)cc3s2)CCCC1NC(=O)c1ccccc1-n1nccn1.
What is the InChIKey of N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide?
The InChIKey is IQSJPPKOSBLRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c1-22(28-21-26-16-9-8-14(23)13-18(16)31-21)10-4-7-19(22)27-20(30)15-5-2-3-6-17(15)29-24-11-12-25-29/h2-3,5-6,8-9,11-13,19H,4,7,10H2,1H3,(H,26,28)(H,27,30).
What are the key properties of N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide?
N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 452.97 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-methylcyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118024565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).