3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane

C16H26N2S — CID 64872286

IUPAC3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane
SMILESCCc1ccc(CN2CCCNC(C)(C3CC3)C2)s1
InChIInChI=1S/C16H26N2S/c1-3-14-7-8-15(19-14)11-18-10-4-9-17-16(2,12-18)13-5-6-13/h7-8,13,17H,3-6,9-12H2,1-2H3
InChIKeyQBMIWBKRRNMQIP-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.27
Rot. Bonds4

About 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane

3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane (PubChem CID 64872286) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane
PubChem CID64872286
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane
SMILESCCc1ccc(CN2CCCNC(C)(C3CC3)C2)s1
InChIInChI=1S/C16H26N2S/c1-3-14-7-8-15(19-14)11-18-10-4-9-17-16(2,12-18)13-5-6-13/h7-8,13,17H,3-6,9-12H2,1-2H3
InChIKeyQBMIWBKRRNMQIP-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane (CID 64872286) is 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane is CCc1ccc(CN2CCCNC(C)(C3CC3)C2)s1.
What is the InChIKey of 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is QBMIWBKRRNMQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-3-14-7-8-15(19-14)11-18-10-4-9-17-16(2,12-18)13-5-6-13/h7-8,13,17H,3-6,9-12H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane?
3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 278.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 64872286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).