(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C18H26N4OS — CID 134698674

IUPAC(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(Cc3nc(C)c(C)n3C)CC2)s1
InChIInChI=1S/C18H26N4OS/c1-13-6-7-16(24-13)18(23)22-9-5-8-21(10-11-22)12-17-19-14(2)15(3)20(17)4/h6-7H,5,8-12H2,1-4H3
InChIKeyQBNOZMNHMBEVDO-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.75
Rot. Bonds3

About (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 134698674) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID134698674
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(Cc3nc(C)c(C)n3C)CC2)s1
InChIInChI=1S/C18H26N4OS/c1-13-6-7-16(24-13)18(23)22-9-5-8-21(10-11-22)12-17-19-14(2)15(3)20(17)4/h6-7H,5,8-12H2,1-4H3
InChIKeyQBNOZMNHMBEVDO-UHFFFAOYSA-N
XLogP2.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
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(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
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8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55916026
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
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[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 134698674) is (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCN(Cc3nc(C)c(C)n3C)CC2)s1.
What is the InChIKey of (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is QBNOZMNHMBEVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-13-6-7-16(24-13)18(23)22-9-5-8-21(10-11-22)12-17-19-14(2)15(3)20(17)4/h6-7H,5,8-12H2,1-4H3.
What are the key properties of (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 346.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134698674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).