4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride

C28H35ClFN5O3S2 — CID 87274264

IUPAC4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride
SMILESCS(=O)(=O)C(N)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCN(C4CCCCC4)CC3)s2)cc1.Cl
InChIInChI=1S/C28H34FN5O3S2.ClH/c1-39(36,37)25(30)20-7-9-21(10-8-20)26(35)32-28-31-24(19-11-13-22(29)14-12-19)27(38-28)34-17-15-33(16-18-34)23-5-3-2-4-6-23;/h7-14,23,25H,2-6,15-18,30H2,1H3,(H,31,32,35);1H
InChIKeyKCMSWOFSSOYKDL-UHFFFAOYSA-N
MW608.21 g/mol
LogP5.08
Rot. Bonds7

About 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride

4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride (PubChem CID 87274264) has the molecular formula C28H35ClFN5O3S2 and a molecular weight of 608.21 g/mol. Its IUPAC name is 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride
PubChem CID87274264
Molecular FormulaC28H35ClFN5O3S2
Molecular Weight608.21 g/mol
Exact Mass607.19
IUPAC Name4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride
SMILESCS(=O)(=O)C(N)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCN(C4CCCCC4)CC3)s2)cc1.Cl
InChIInChI=1S/C28H34FN5O3S2.ClH/c1-39(36,37)25(30)20-7-9-21(10-8-20)26(35)32-28-31-24(19-11-13-22(29)14-12-19)27(38-28)34-17-15-33(16-18-34)23-5-3-2-4-6-23;/h7-14,23,25H,2-6,15-18,30H2,1H3,(H,31,32,35);1H
InChIKeyKCMSWOFSSOYKDL-UHFFFAOYSA-N
XLogP5.08
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.21
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride (CID 87274264) is 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride is CS(=O)(=O)C(N)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCN(C4CCCCC4)CC3)s2)cc1.Cl.
What is the InChIKey of 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride?
The InChIKey is KCMSWOFSSOYKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3S2.ClH/c1-39(36,37)25(30)20-7-9-21(10-8-20)26(35)32-28-31-24(19-11-13-22(29)14-12-19)27(38-28)34-17-15-33(16-18-34)23-5-3-2-4-6-23;/h7-14,23,25H,2-6,15-18,30H2,1H3,(H,31,32,35);1H.
What are the key properties of 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride?
4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride has a molecular weight of 608.21 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 87274264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).