4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine

C26H28Cl2N6O2S — CID 24789414

IUPAC4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
SMILESCCCn1c(C(C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21
InChIInChI=1S/C26H28Cl2N6O2S/c1-3-9-33-24-14-22(32-10-5-4-6-11-32)19(28)13-20(24)30-25(33)16(2)29-26-31-21(15-37-26)17-7-8-18(27)23(12-17)34(35)36/h7-8,12-16H,3-6,9-11H2,1-2H3,(H,29,31)
InChIKeyMQBVKEIFZZSCCJ-UHFFFAOYSA-N
MW559.52 g/mol
LogP7.95
Rot. Bonds8

About 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine

4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine (PubChem CID 24789414) has the molecular formula C26H28Cl2N6O2S and a molecular weight of 559.52 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
PubChem CID24789414
Molecular FormulaC26H28Cl2N6O2S
Molecular Weight559.52 g/mol
Exact Mass558.14
IUPAC Name4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
SMILESCCCn1c(C(C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21
InChIInChI=1S/C26H28Cl2N6O2S/c1-3-9-33-24-14-22(32-10-5-4-6-11-32)19(28)13-20(24)30-25(33)16(2)29-26-31-21(15-37-26)17-7-8-18(27)23(12-17)34(35)36/h7-8,12-16H,3-6,9-11H2,1-2H3,(H,29,31)
InChIKeyMQBVKEIFZZSCCJ-UHFFFAOYSA-N
XLogP7.95
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-yl]-{1-[1-(4-methyl-benzyl)-5-trifluoromethyl-1H-benzoimidazol-2-yl]-ethyl}-amine
CID 23724083
3-(5-Chloro-2-{1-[4-(4-fluoro-phenyl)-thiazol-2-ylamino]-ethyl}-6-piperidin-1-yl-benzoimidazol-1-yl)-propan-1-ol
CID 23724099
2-[2-(5-Chloro-2-{1-[4-(4-fluoro-phenyl)-thiazol-2-ylamino]-ethyl}-6-piperidin-1-yl-benzoimidazol-1-yl)-ethoxy]-ethanol
CID 23724110
3-(5-Chloro-2-{2-[4-(4-chloro-3-nitro-phenyl)-thiazol-2-ylamino]-ethyl}-6-piperidin-1-yl-benzoimidazol-1-yl)-propan-1-ol
CID 23724126
5-chloro-2-methyl-1-(2-(piperidin-1-yl)ethyl)-6-(4-(4-p-tolylthiazol-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 24762115
5-Chloro-6-piperidin-1-yl-1-propyl-2-[1-(4-p-tolyl-thiazol-2-yl)-pyrrolidin-2-yl]-1H-benzoimidazole
CID 24789399
4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propyl-2-benzimidazolyl)ethyl]-2-thiazolamine
CID 24789417
4-(3-chloro-4-nitrophenyl)-N-(2-(2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)thiazol-2-amine
CID 24819710
3-(5,6-Dichloro-2-{2-[4-(4-chloro-3-nitro-phenyl)-thiazol-2-ylamino]-ethyl}-benzoimidazol-1-yl)-propan-1-ol
CID 23724091
3-(2-{2-[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-ylamino]-ethyl}-5-trifluoromethyl-benzoimidazol-1-yl)-propan-1-ol
CID 23724100
2-[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-ylamino]-2-{1-[2-(2-hydroxy-ethoxy)-ethyl]-1H-benzoimidazol-2-yl}-ethanol
CID 23724107
2-[4-(4-Chloro-3-nitro-phenyl)-thiazol-2-ylamino]-2-[1-(4-methyl-benzyl)-1H-benzoimidazol-2-yl]-ethanol
CID 23724117

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine (CID 24789414) is 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine is CCCn1c(C(C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine?
The InChIKey is MQBVKEIFZZSCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O2S/c1-3-9-33-24-14-22(32-10-5-4-6-11-32)19(28)13-20(24)30-25(33)16(2)29-26-31-21(15-37-26)17-7-8-18(27)23(12-17)34(35)36/h7-8,12-16H,3-6,9-11H2,1-2H3,(H,29,31).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine?
4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine has a molecular weight of 559.52 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-N-[1-(5-chloro-6-piperidin-1-yl-1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 24789414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).