2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H29N7OS — CID 168910302

IUPAC2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2ccnc(N3CCCNCC3)n2)noc1C1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C24H29N7OS/c1-2-5-16-21(18-8-10-28-24(29-18)31-12-4-9-27-11-13-31)30-32-22(16)15-6-3-7-19-20(15)17(14-25)23(26)33-19/h8,10,15,27H,2-7,9,11-13,26H2,1H3
InChIKeyBBTNJZFUQAMKTE-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.87
Rot. Bonds5

About 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168910302) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID168910302
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2ccnc(N3CCCNCC3)n2)noc1C1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C24H29N7OS/c1-2-5-16-21(18-8-10-28-24(29-18)31-12-4-9-27-11-13-31)30-32-22(16)15-6-3-7-19-20(15)17(14-25)23(26)33-19/h8,10,15,27H,2-7,9,11-13,26H2,1H3
InChIKeyBBTNJZFUQAMKTE-UHFFFAOYSA-N
XLogP3.87
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 178085991
acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
CID 168909517
acetylene;(4S)-2-amino-4-[3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
CID 172612851
2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 170458973
(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170030725
(5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile
CID 168910255
2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 620210
2-(1,4-diazepan-1-yl)-N-ethylpyrimidin-4-amine
CID 121204945
2-amino-4-[3-[2-[4-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]oxybutyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;2-methylbutanal;4-methyl-5-[4-(4-methylpentan-2-yl)phenyl]-1,3-thiazole;2-methylpyrrolidine-1-carbaldehyde
CID 168910014
N-[(1S)-1-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)ethyl]-4-(1,4-diazepan-1-yl)-N-methylpyrimidine-2-carboximidamide
CID 168909412
2-amino-4-[3-[6-(4-cyclopropylpiperazin-1-yl)-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833795
(4S)-2-amino-4-[5-[7-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)-8-oxopurin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 172612827

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168910302) is 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCc1c(-c2ccnc(N3CCCNCC3)n2)noc1C1CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is BBTNJZFUQAMKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-2-5-16-21(18-8-10-28-24(29-18)31-12-4-9-27-11-13-31)30-32-22(16)15-6-3-7-19-20(15)17(14-25)23(26)33-19/h8,10,15,27H,2-7,9,11-13,26H2,1H3.
What are the key properties of 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 463.61 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168910302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).