5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride

C23H26Cl3N5O2S2 — CID 23030657

IUPAC5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C23H25Cl2N5O2S2.ClH/c24-15-11-18(33-13-15)19-22(30-8-6-29(7-9-30)16-4-2-1-3-5-16)34-23(27-19)28-20(31)14-10-17(25)21(32)26-12-14;/h10-13,16H,1-9H2,(H,26,32)(H,27,28,31);1H
InChIKeyXYOQGSUFEDLQJG-UHFFFAOYSA-N
MW574.99 g/mol
LogP6.00
Rot. Bonds5

About 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride

5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride (PubChem CID 23030657) has the molecular formula C23H26Cl3N5O2S2 and a molecular weight of 574.99 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride
PubChem CID23030657
Molecular FormulaC23H26Cl3N5O2S2
Molecular Weight574.99 g/mol
Exact Mass573.06
IUPAC Name5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C23H25Cl2N5O2S2.ClH/c24-15-11-18(33-13-15)19-22(30-8-6-29(7-9-30)16-4-2-1-3-5-16)34-23(27-19)28-20(31)14-10-17(25)21(32)26-12-14;/h10-13,16H,1-9H2,(H,26,32)(H,27,28,31);1H
InChIKeyXYOQGSUFEDLQJG-UHFFFAOYSA-N
XLogP6.00
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride (CID 23030657) is 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride is Cl.O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1c[nH]c(=O)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride?
The InChIKey is XYOQGSUFEDLQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S2.ClH/c24-15-11-18(33-13-15)19-22(30-8-6-29(7-9-30)16-4-2-1-3-5-16)34-23(27-19)28-20(31)14-10-17(25)21(32)26-12-14;/h10-13,16H,1-9H2,(H,26,32)(H,27,28,31);1H.
What are the key properties of 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride?
5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride has a molecular weight of 574.99 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 23030657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).