butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile

C20H27N3S — CID 143291323

IUPACbutane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile
SMILESCCCC.CCN1CCc2nc(-c3cccc(C#N)c3)sc2CC1
InChIInChI=1S/C16H17N3S.C4H10/c1-2-19-8-6-14-15(7-9-19)20-16(18-14)13-5-3-4-12(10-13)11-17;1-3-4-2/h3-5,10H,2,6-9H2,1H3;3-4H2,1-2H3
InChIKeyZLTFPBJPFJYKSA-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.91
Rot. Bonds3

About butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile

butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile (PubChem CID 143291323) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile.

Molecular Properties

Compound Namebutane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile
PubChem CID143291323
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Namebutane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile
SMILESCCCC.CCN1CCc2nc(-c3cccc(C#N)c3)sc2CC1
InChIInChI=1S/C16H17N3S.C4H10/c1-2-19-8-6-14-15(7-9-19)20-16(18-14)13-5-3-4-12(10-13)11-17;1-3-4-2/h3-5,10H,2,6-9H2,1H3;3-4H2,1-2H3
InChIKeyZLTFPBJPFJYKSA-UHFFFAOYSA-N
XLogP4.91
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile with MolForge

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Related Compounds

2-(4-bromophenyl)-5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 79831170
3-[(2-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile
CID 82098398
3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
CID 123566489
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 123927392
3-(4-methyl-1-phenylmethoxyimidazol-2-yl)benzonitrile
CID 175957912
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
3-(5-amino-2-propyl-1,3-thiazol-4-yl)benzonitrile
CID 55034485
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413
2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 79831385
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105447

Frequently Asked Questions

What is the IUPAC name of butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile?
The IUPAC name of butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile (CID 143291323) is butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile.
What is the SMILES notation for butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile?
The canonical SMILES for butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile is CCCC.CCN1CCc2nc(-c3cccc(C#N)c3)sc2CC1.
What is the InChIKey of butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile?
The InChIKey is ZLTFPBJPFJYKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S.C4H10/c1-2-19-8-6-14-15(7-9-19)20-16(18-14)13-5-3-4-12(10-13)11-17;1-3-4-2/h3-5,10H,2,6-9H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile?
butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile has a molecular weight of 341.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile is sourced from PubChem (CID 143291323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).