3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one

C22H27N5O2S — CID 138994772

IUPAC3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
SMILESO=C(c1ccc2c(c1)[nH]c(=O)n2C1CCCC1)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C22H27N5O2S/c28-21(26-9-3-8-25(10-11-26)13-17-14-30-15-23-17)16-6-7-20-19(12-16)24-22(29)27(20)18-4-1-2-5-18/h6-7,12,14-15,18H,1-5,8-11,13H2,(H,24,29)
InChIKeyLJEWHTLHJOXORF-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.25
Rot. Bonds4

About 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one

3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one (PubChem CID 138994772) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
PubChem CID138994772
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
SMILESO=C(c1ccc2c(c1)[nH]c(=O)n2C1CCCC1)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C22H27N5O2S/c28-21(26-9-3-8-25(10-11-26)13-17-14-30-15-23-17)16-6-7-20-19(12-16)24-22(29)27(20)18-4-1-2-5-18/h6-7,12,14-15,18H,1-5,8-11,13H2,(H,24,29)
InChIKeyLJEWHTLHJOXORF-UHFFFAOYSA-N
XLogP3.25
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one (CID 138994772) is 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one is O=C(c1ccc2c(c1)[nH]c(=O)n2C1CCCC1)N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one?
The InChIKey is LJEWHTLHJOXORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c28-21(26-9-3-8-25(10-11-26)13-17-14-30-15-23-17)16-6-7-20-19(12-16)24-22(29)27(20)18-4-1-2-5-18/h6-7,12,14-15,18H,1-5,8-11,13H2,(H,24,29).
What are the key properties of 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one?
3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one has a molecular weight of 425.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-6-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 138994772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).