4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine

C14H26N4S — CID 65169838

IUPAC4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCc1nc(N2CCCN(CCCCN)CC2)sc1C
InChIInChI=1S/C14H26N4S/c1-12-13(2)19-14(16-12)18-9-5-8-17(10-11-18)7-4-3-6-15/h3-11,15H2,1-2H3
InChIKeyMTTYBCHGLZMSLL-UHFFFAOYSA-N
MW282.46 g/mol
LogP2.01
Rot. Bonds5

About 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine

4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 65169838) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID65169838
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCc1nc(N2CCCN(CCCCN)CC2)sc1C
InChIInChI=1S/C14H26N4S/c1-12-13(2)19-14(16-12)18-9-5-8-17(10-11-18)7-4-3-6-15/h3-11,15H2,1-2H3
InChIKeyMTTYBCHGLZMSLL-UHFFFAOYSA-N
XLogP2.01
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine (CID 65169838) is 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine is Cc1nc(N2CCCN(CCCCN)CC2)sc1C.
What is the InChIKey of 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is MTTYBCHGLZMSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-12-13(2)19-14(16-12)18-9-5-8-17(10-11-18)7-4-3-6-15/h3-11,15H2,1-2H3.
What are the key properties of 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 282.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 65169838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).