1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

C26H27N7O4S — CID 71677961

IUPAC1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCOc1cc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2cc1OC
InChIInChI=1S/C26H27N7O4S/c1-30-18-6-4-5-7-19(18)33(26(30)35)14-22(34)31-8-10-32(11-9-31)25-23(27-15-38-25)24-28-16-12-20(36-2)21(37-3)13-17(16)29-24/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,28,29)
InChIKeyZCXBNVYAHFUACI-UHFFFAOYSA-N
MW533.61 g/mol
LogP2.71
Rot. Bonds6

About 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (PubChem CID 71677961) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
PubChem CID71677961
Molecular FormulaC26H27N7O4S
Molecular Weight533.61 g/mol
Exact Mass533.18
IUPAC Name1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCOc1cc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2cc1OC
InChIInChI=1S/C26H27N7O4S/c1-30-18-6-4-5-7-19(18)33(26(30)35)14-22(34)31-8-10-32(11-9-31)25-23(27-15-38-25)24-28-16-12-20(36-2)21(37-3)13-17(16)29-24/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,28,29)
InChIKeyZCXBNVYAHFUACI-UHFFFAOYSA-N
XLogP2.71
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (CID 71677961) is 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is COc1cc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2cc1OC.
What is the InChIKey of 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The InChIKey is ZCXBNVYAHFUACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-30-18-6-4-5-7-19(18)33(26(30)35)14-22(34)31-8-10-32(11-9-31)25-23(27-15-38-25)24-28-16-12-20(36-2)21(37-3)13-17(16)29-24/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,28,29).
What are the key properties of 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one has a molecular weight of 533.61 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 71677961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).