3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

C25H27N3O4S — CID 161090123

IUPAC3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)Cc3nc(-c4ccco4)cs3)CC1)c(=O)n2C
InChIInChI=1S/C25H27N3O4S/c1-27-20-10-9-18(31-2)12-21(20)28(25(27)30)14-16-5-7-17(8-6-16)22(29)13-24-26-19(15-33-24)23-4-3-11-32-23/h3-4,9-12,15-17H,5-8,13-14H2,1-2H3
InChIKeyCKRBHHKOJHADHF-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.68
Rot. Bonds7

About 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one

3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (PubChem CID 161090123) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
PubChem CID161090123
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)Cc3nc(-c4ccco4)cs3)CC1)c(=O)n2C
InChIInChI=1S/C25H27N3O4S/c1-27-20-10-9-18(31-2)12-21(20)28(25(27)30)14-16-5-7-17(8-6-16)22(29)13-24-26-19(15-33-24)23-4-3-11-32-23/h3-4,9-12,15-17H,5-8,13-14H2,1-2H3
InChIKeyCKRBHHKOJHADHF-UHFFFAOYSA-N
XLogP4.68
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one (CID 161090123) is 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(C(=O)Cc3nc(-c4ccco4)cs3)CC1)c(=O)n2C.
What is the InChIKey of 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
The InChIKey is CKRBHHKOJHADHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-27-20-10-9-18(31-2)12-21(20)28(25(27)30)14-16-5-7-17(8-6-16)22(29)13-24-26-19(15-33-24)23-4-3-11-32-23/h3-4,9-12,15-17H,5-8,13-14H2,1-2H3.
What are the key properties of 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one?
3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one has a molecular weight of 465.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one is sourced from PubChem (CID 161090123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).