[(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone

C26H30ClFN4OS — CID 175849928

IUPAC[(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1Nc1nc2cc(F)ccc2s1
InChIInChI=1S/C26H30ClFN4OS/c1-16-14-31(9-10-32(16)25(33)18-5-3-4-6-18)15-19-11-20(27)12-22(17(19)2)29-26-30-23-13-21(28)7-8-24(23)34-26/h7-8,11-13,16,18H,3-6,9-10,14-15H2,1-2H3,(H,29,30)/t16-/m0/s1
InChIKeyVSBHEJNJCVUTFZ-INIZCTEOSA-N
MW501.07 g/mol
LogP6.36
Rot. Bonds5

About [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone

[(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone (PubChem CID 175849928) has the molecular formula C26H30ClFN4OS and a molecular weight of 501.07 g/mol. Its IUPAC name is [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
PubChem CID175849928
Molecular FormulaC26H30ClFN4OS
Molecular Weight501.07 g/mol
Exact Mass500.18
IUPAC Name[(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1Nc1nc2cc(F)ccc2s1
InChIInChI=1S/C26H30ClFN4OS/c1-16-14-31(9-10-32(16)25(33)18-5-3-4-6-18)15-19-11-20(27)12-22(17(19)2)29-26-30-23-13-21(28)7-8-24(23)34-26/h7-8,11-13,16,18H,3-6,9-10,14-15H2,1-2H3,(H,29,30)/t16-/m0/s1
InChIKeyVSBHEJNJCVUTFZ-INIZCTEOSA-N
XLogP6.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone (CID 175849928) is [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1Nc1nc2cc(F)ccc2s1.
What is the InChIKey of [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
The InChIKey is VSBHEJNJCVUTFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30ClFN4OS/c1-16-14-31(9-10-32(16)25(33)18-5-3-4-6-18)15-19-11-20(27)12-22(17(19)2)29-26-30-23-13-21(28)7-8-24(23)34-26/h7-8,11-13,16,18H,3-6,9-10,14-15H2,1-2H3,(H,29,30)/t16-/m0/s1.
What are the key properties of [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone?
[(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone has a molecular weight of 501.07 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[5-chloro-3-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 175849928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).