5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine

C16H21ClN4S — CID 120897945

IUPAC5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C16H21ClN4S/c17-14-4-2-13(3-5-14)11-20-6-1-7-21(9-8-20)12-15-10-19-16(18)22-15/h2-5,10H,1,6-9,11-12H2,(H2,18,19)
InChIKeyOGLANXUMCPYFIZ-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.09
Rot. Bonds4

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

5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 120897945) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID120897945
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C16H21ClN4S/c17-14-4-2-13(3-5-14)11-20-6-1-7-21(9-8-20)12-15-10-19-16(18)22-15/h2-5,10H,1,6-9,11-12H2,(H2,18,19)
InChIKeyOGLANXUMCPYFIZ-UHFFFAOYSA-N
XLogP3.09
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine (CID 120897945) is 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine is Nc1ncc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is OGLANXUMCPYFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c17-14-4-2-13(3-5-14)11-20-6-1-7-21(9-8-20)12-15-10-19-16(18)22-15/h2-5,10H,1,6-9,11-12H2,(H2,18,19).
What are the key properties of 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine?
5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 336.89 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120897945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).