4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole

C16H21N3S — CID 131901433

IUPAC4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESCc1ncsc1CN1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H21N3S/c1-14-16(20-13-17-14)12-18-8-5-9-19(11-10-18)15-6-3-2-4-7-15/h2-4,6-7,13H,5,8-12H2,1H3
InChIKeyPNZQPMRXIUWAPB-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.16
Rot. Bonds3

About 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole

4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (PubChem CID 131901433) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
PubChem CID131901433
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESCc1ncsc1CN1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H21N3S/c1-14-16(20-13-17-14)12-18-8-5-9-19(11-10-18)15-6-3-2-4-7-15/h2-4,6-7,13H,5,8-12H2,1H3
InChIKeyPNZQPMRXIUWAPB-UHFFFAOYSA-N
XLogP3.16
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (CID 131901433) is 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is Cc1ncsc1CN1CCCN(c2ccccc2)CC1.
What is the InChIKey of 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The InChIKey is PNZQPMRXIUWAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-14-16(20-13-17-14)12-18-8-5-9-19(11-10-18)15-6-3-2-4-7-15/h2-4,6-7,13H,5,8-12H2,1H3.
What are the key properties of 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole has a molecular weight of 287.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 131901433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).