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

C25H25N7O3S — CID 71677964

IUPAC1-[2-[4-[4-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCOc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2c1
InChIInChI=1S/C25H25N7O3S/c1-29-19-5-3-4-6-20(19)32(25(29)34)14-21(33)30-9-11-31(12-10-30)24-22(26-15-36-24)23-27-17-8-7-16(35-2)13-18(17)28-23/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyIPVUFYRXDQPWGO-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.70
Rot. Bonds5

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

1-[2-[4-[4-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (PubChem CID 71677964) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-[2-[4-[4-(6-methoxy-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-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
PubChem CID71677964
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name1-[2-[4-[4-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
SMILESCOc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2c1
InChIInChI=1S/C25H25N7O3S/c1-29-19-5-3-4-6-20(19)32(25(29)34)14-21(33)30-9-11-31(12-10-30)24-22(26-15-36-24)23-27-17-8-7-16(35-2)13-18(17)28-23/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyIPVUFYRXDQPWGO-UHFFFAOYSA-N
XLogP2.70
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(6-methoxy-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-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (CID 71677964) is 1-[2-[4-[4-(6-methoxy-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-(6-methoxy-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-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is COc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2c1.
What is the InChIKey of 1-[2-[4-[4-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
The InChIKey is IPVUFYRXDQPWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-29-19-5-3-4-6-20(19)32(25(29)34)14-21(33)30-9-11-31(12-10-30)24-22(26-15-36-24)23-27-17-8-7-16(35-2)13-18(17)28-23/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-[4-[4-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?
1-[2-[4-[4-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one has a molecular weight of 503.59 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 71677964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).