5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline

C27H35N3S — CID 10071538

IUPAC5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline
SMILESCCCCN1CCCN(Cc2ccc(C)c(NSc3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C27H35N3S/c1-3-4-14-29-15-7-16-30(18-17-29)21-23-11-10-22(2)27(19-23)28-31-26-13-12-24-8-5-6-9-25(24)20-26/h5-6,8-13,19-20,28H,3-4,7,14-18,21H2,1-2H3
InChIKeyLWHOTMBHLPKANV-UHFFFAOYSA-N
MW433.67 g/mol
LogP6.58
Rot. Bonds8

About 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline

5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline (PubChem CID 10071538) has the molecular formula C27H35N3S and a molecular weight of 433.67 g/mol. Its IUPAC name is 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline.

Molecular Properties

Compound Name5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline
PubChem CID10071538
Molecular FormulaC27H35N3S
Molecular Weight433.67 g/mol
Exact Mass433.26
IUPAC Name5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline
SMILESCCCCN1CCCN(Cc2ccc(C)c(NSc3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C27H35N3S/c1-3-4-14-29-15-7-16-30(18-17-29)21-23-11-10-22(2)27(19-23)28-31-26-13-12-24-8-5-6-9-25(24)20-26/h5-6,8-13,19-20,28H,3-4,7,14-18,21H2,1-2H3
InChIKeyLWHOTMBHLPKANV-UHFFFAOYSA-N
XLogP6.58
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.67
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-naphthalen-2-ylsulfanyl-5-[(4-pentyl-1,4-diazepan-1-yl)methyl]aniline
CID 10479550
1-(naphthalen-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 59382224
1-benzyl-4-butylpiperazine;ethane
CID 90954358
N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
1-benzyl-4-heptylpiperazine
CID 22088087
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
4-methyl-1-(naphthalen-2-ylmethyl)piperidine
CID 15153361
3-(naphthalen-2-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 73009617
N-methyl-1-(naphthalen-2-ylmethyl)piperidin-4-amine;hydrochloride
CID 119923658
ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145113085
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline?
The IUPAC name of 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline (CID 10071538) is 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline.
What is the SMILES notation for 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline?
The canonical SMILES for 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline is CCCCN1CCCN(Cc2ccc(C)c(NSc3ccc4ccccc4c3)c2)CC1.
What is the InChIKey of 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline?
The InChIKey is LWHOTMBHLPKANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3S/c1-3-4-14-29-15-7-16-30(18-17-29)21-23-11-10-22(2)27(19-23)28-31-26-13-12-24-8-5-6-9-25(24)20-26/h5-6,8-13,19-20,28H,3-4,7,14-18,21H2,1-2H3.
What are the key properties of 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline?
5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline has a molecular weight of 433.67 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butyl-1,4-diazepan-1-yl)methyl]-2-methyl-N-naphthalen-2-ylsulfanylaniline is sourced from PubChem (CID 10071538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).