N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide

C24H26ClFN4O2S2 — CID 23030672

IUPACN-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide
SMILESO=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(O)c(F)c1
InChIInChI=1S/C24H26ClFN4O2S2/c25-16-13-20(33-14-16)21-23(30-10-8-29(9-11-30)17-4-2-1-3-5-17)34-24(27-21)28-22(32)15-6-7-19(31)18(26)12-15/h6-7,12-14,17,31H,1-5,8-11H2,(H,27,28,32)
InChIKeyYRRYISXSYXKBED-UHFFFAOYSA-N
MW521.08 g/mol
LogP6.08
Rot. Bonds5

About N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide

N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide (PubChem CID 23030672) has the molecular formula C24H26ClFN4O2S2 and a molecular weight of 521.08 g/mol. Its IUPAC name is N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide
PubChem CID23030672
Molecular FormulaC24H26ClFN4O2S2
Molecular Weight521.08 g/mol
Exact Mass520.12
IUPAC NameN-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide
SMILESO=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(O)c(F)c1
InChIInChI=1S/C24H26ClFN4O2S2/c25-16-13-20(33-14-16)21-23(30-10-8-29(9-11-30)17-4-2-1-3-5-17)34-24(27-21)28-22(32)15-6-7-19(31)18(26)12-15/h6-7,12-14,17,31H,1-5,8-11H2,(H,27,28,32)
InChIKeyYRRYISXSYXKBED-UHFFFAOYSA-N
XLogP6.08
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide?
The IUPAC name of N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide (CID 23030672) is N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide?
The canonical SMILES for N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(O)c(F)c1.
What is the InChIKey of N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide?
The InChIKey is YRRYISXSYXKBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2S2/c25-16-13-20(33-14-16)21-23(30-10-8-29(9-11-30)17-4-2-1-3-5-17)34-24(27-21)28-22(32)15-6-7-19(31)18(26)12-15/h6-7,12-14,17,31H,1-5,8-11H2,(H,27,28,32).
What are the key properties of N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide?
N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide has a molecular weight of 521.08 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-3-fluoro-4-hydroxybenzamide is sourced from PubChem (CID 23030672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).