5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile

C17H18N4S — CID 68824860

IUPAC5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C17H18N4S/c18-10-13-5-4-12(11-19-13)17-20-15-6-8-21(14-2-1-3-14)9-7-16(15)22-17/h4-5,11,14H,1-3,6-9H2
InChIKeySSXWYPXUESEVTG-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.03
Rot. Bonds2

About 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile

5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile (PubChem CID 68824860) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile
PubChem CID68824860
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C17H18N4S/c18-10-13-5-4-12(11-19-13)17-20-15-6-8-21(14-2-1-3-14)9-7-16(15)22-17/h4-5,11,14H,1-3,6-9H2
InChIKeySSXWYPXUESEVTG-UHFFFAOYSA-N
XLogP3.03
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile (CID 68824860) is 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile is N#Cc1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cn1.
What is the InChIKey of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile?
The InChIKey is SSXWYPXUESEVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c18-10-13-5-4-12(11-19-13)17-20-15-6-8-21(14-2-1-3-14)9-7-16(15)22-17/h4-5,11,14H,1-3,6-9H2.
What are the key properties of 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile?
5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile has a molecular weight of 310.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 68824860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).