4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one

C15H17ClN4OS — CID 67239791

IUPAC4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCc1cc(N)cc(-c2sc(N3CCCNC(=O)C3)nc2Cl)c1
InChIInChI=1S/C15H17ClN4OS/c1-9-5-10(7-11(17)6-9)13-14(16)19-15(22-13)20-4-2-3-18-12(21)8-20/h5-7H,2-4,8,17H2,1H3,(H,18,21)
InChIKeyTYURYUWNDNOGJB-UHFFFAOYSA-N
MW336.85 g/mol
LogP2.68
Rot. Bonds2

About 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one

4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one (PubChem CID 67239791) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one
PubChem CID67239791
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCc1cc(N)cc(-c2sc(N3CCCNC(=O)C3)nc2Cl)c1
InChIInChI=1S/C15H17ClN4OS/c1-9-5-10(7-11(17)6-9)13-14(16)19-15(22-13)20-4-2-3-18-12(21)8-20/h5-7H,2-4,8,17H2,1H3,(H,18,21)
InChIKeyTYURYUWNDNOGJB-UHFFFAOYSA-N
XLogP2.68
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one (CID 67239791) is 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one is Cc1cc(N)cc(-c2sc(N3CCCNC(=O)C3)nc2Cl)c1.
What is the InChIKey of 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The InChIKey is TYURYUWNDNOGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-9-5-10(7-11(17)6-9)13-14(16)19-15(22-13)20-4-2-3-18-12(21)8-20/h5-7H,2-4,8,17H2,1H3,(H,18,21).
What are the key properties of 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one has a molecular weight of 336.85 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-5-methylphenyl)-4-chloro-1,3-thiazol-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 67239791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).