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

C25H31Cl2N5OS2 — CID 23030641

IUPAC4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide;hydrochloride
SMILESCl.NCc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1
InChIInChI=1S/C25H30ClN5OS2.ClH/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);1H
InChIKeyBJAXIVDMUZKESQ-UHFFFAOYSA-N
MW552.60 g/mol
LogP6.11
Rot. Bonds6

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

4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide;hydrochloride (PubChem CID 23030641) has the molecular formula C25H31Cl2N5OS2 and a molecular weight of 552.60 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;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide;hydrochloride
PubChem CID23030641
Molecular FormulaC25H31Cl2N5OS2
Molecular Weight552.60 g/mol
Exact Mass551.13
IUPAC Name4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide;hydrochloride
SMILESCl.NCc1ccc(C(=O)Nc2nc(-c3cc(Cl)cs3)c(N3CCN(C4CCCCC4)CC3)s2)cc1
InChIInChI=1S/C25H30ClN5OS2.ClH/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);1H
InChIKeyBJAXIVDMUZKESQ-UHFFFAOYSA-N
XLogP6.11
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.11
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;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide;hydrochloride (CID 23030641) is 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BJAXIVDMUZKESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5OS2.ClH/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);1H.
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;hydrochloride?
4-(aminomethyl)-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]benzamide;hydrochloride has a molecular weight of 552.60 g/mol, XLogP of 6.11, 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;hydrochloride is sourced from PubChem (CID 23030641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).