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

C19H25N3S — CID 59755869

IUPAC4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C19H25N3S/c1-21(2)15-8-6-14(7-9-15)19-20-17-10-12-22(16-4-3-5-16)13-11-18(17)23-19/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyDPUPPXXFZIFIHK-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.83
Rot. Bonds3

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

4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline (PubChem CID 59755869) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline
PubChem CID59755869
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C19H25N3S/c1-21(2)15-8-6-14(7-9-15)19-20-17-10-12-22(16-4-3-5-16)13-11-18(17)23-19/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyDPUPPXXFZIFIHK-UHFFFAOYSA-N
XLogP3.83
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline (CID 59755869) is 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1.
What is the InChIKey of 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline?
The InChIKey is DPUPPXXFZIFIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-21(2)15-8-6-14(7-9-15)19-20-17-10-12-22(16-4-3-5-16)13-11-18(17)23-19/h6-9,16H,3-5,10-13H2,1-2H3.
What are the key properties of 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline?
4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline has a molecular weight of 327.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 59755869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).