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

C25H30ClN5OS2 — CID 23030642

IUPAC4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide
SMILESNCc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1
InChIInChI=1S/C25H30ClN5OS2/c26-19-14-21(33-16-19)22-24(31-12-10-30(11-13-31)20-4-2-1-3-5-20)34-25(28-22)29-23(32)18-8-6-17(15-27)7-9-18/h6-9,14,16,20H,1-5,10-13,15,27H2,(H,28,29,32)
InChIKeyXQUYKUNHMQDKMN-UHFFFAOYSA-N
MW516.14 g/mol
LogP5.69
Rot. Bonds6

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

4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 23030642) has the molecular formula C25H30ClN5OS2 and a molecular weight of 516.14 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID23030642
Molecular FormulaC25H30ClN5OS2
Molecular Weight516.14 g/mol
Exact Mass515.16
IUPAC Name4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide
SMILESNCc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1
InChIInChI=1S/C25H30ClN5OS2/c26-19-14-21(33-16-19)22-24(31-12-10-30(11-13-31)20-4-2-1-3-5-20)34-25(28-22)29-23(32)18-8-6-17(15-27)7-9-18/h6-9,14,16,20H,1-5,10-13,15,27H2,(H,28,29,32)
InChIKeyXQUYKUNHMQDKMN-UHFFFAOYSA-N
XLogP5.69
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.14
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide (CID 23030642) is 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide is NCc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is XQUYKUNHMQDKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5OS2/c26-19-14-21(33-16-19)22-24(31-12-10-30(11-13-31)20-4-2-1-3-5-20)34-25(28-22)29-23(32)18-8-6-17(15-27)7-9-18/h6-9,14,16,20H,1-5,10-13,15,27H2,(H,28,29,32).
What are the key properties of 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide?
4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 516.14 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 23030642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).