1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane

C21H24N2S — CID 3765993

IUPAC1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane
SMILESCc1ccc(C(c2cccc3ccccc23)N2CCCNCC2)s1
InChIInChI=1S/C21H24N2S/c1-16-10-11-20(24-16)21(23-14-5-12-22-13-15-23)19-9-4-7-17-6-2-3-8-18(17)19/h2-4,6-11,21-22H,5,12-15H2,1H3
InChIKeyGDLFKYMJJWBVRO-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.59
Rot. Bonds3

About 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane

1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane (PubChem CID 3765993) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane
PubChem CID3765993
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane
SMILESCc1ccc(C(c2cccc3ccccc23)N2CCCNCC2)s1
InChIInChI=1S/C21H24N2S/c1-16-10-11-20(24-16)21(23-14-5-12-22-13-15-23)19-9-4-7-17-6-2-3-8-18(17)19/h2-4,6-11,21-22H,5,12-15H2,1H3
InChIKeyGDLFKYMJJWBVRO-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(5-chlorothiophen-2-yl)-naphthalen-1-ylmethyl]piperazine
CID 5238148
1-[(4-methylthiophen-2-yl)-naphthalen-1-ylmethyl]piperazine
CID 5112017
1-[(4-fluorophenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3730605
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3321871
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3815507
1-[(6-methyl-2-pyridinyl)-naphthalen-1-ylmethyl]piperazine
CID 5023904
2-[(5-methylthiophen-2-yl)-piperazin-1-ylmethyl]quinoline
CID 5201718
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3831048

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane (CID 3765993) is 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane is Cc1ccc(C(c2cccc3ccccc23)N2CCCNCC2)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The InChIKey is GDLFKYMJJWBVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2S/c1-16-10-11-20(24-16)21(23-14-5-12-22-13-15-23)19-9-4-7-17-6-2-3-8-18(17)19/h2-4,6-11,21-22H,5,12-15H2,1H3.
What are the key properties of 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane?
1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane has a molecular weight of 336.50 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)-naphthalen-1-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3765993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).