2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H17ClN4OS — CID 139002858

IUPAC2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCCCc4c(Cl)cccc43)sc2n1
InChIInChI=1S/C17H17ClN4OS/c1-11-9-16(23)22-17(19-11)24-15(20-22)10-21-8-3-2-5-12-13(18)6-4-7-14(12)21/h4,6-7,9H,2-3,5,8,10H2,1H3
InChIKeyYVFRHDBHQJPIGC-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.46
Rot. Bonds2

About 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 139002858) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID139002858
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCCCc4c(Cl)cccc43)sc2n1
InChIInChI=1S/C17H17ClN4OS/c1-11-9-16(23)22-17(19-11)24-15(20-22)10-21-8-3-2-5-12-13(18)6-4-7-14(12)21/h4,6-7,9H,2-3,5,8,10H2,1H3
InChIKeyYVFRHDBHQJPIGC-UHFFFAOYSA-N
XLogP3.46
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 139002858) is 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCCCc4c(Cl)cccc43)sc2n1.
What is the InChIKey of 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YVFRHDBHQJPIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-11-9-16(23)22-17(19-11)24-15(20-22)10-21-8-3-2-5-12-13(18)6-4-7-14(12)21/h4,6-7,9H,2-3,5,8,10H2,1H3.
What are the key properties of 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 360.87 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 139002858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).