(4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine

C23H30N8OS — CID 170183958

IUPAC(4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine
SMILESC/N=C/c1c(N)sc2c1[C@@](C)(c1nc(-c3ccnc(N4CCCNC[C@@H]4C)n3)no1)CCC2
InChIInChI=1S/C23H30N8OS/c1-14-12-26-9-5-11-31(14)22-27-10-7-16(28-22)20-29-21(32-30-20)23(2)8-4-6-17-18(23)15(13-25-3)19(24)33-17/h7,10,13-14,26H,4-6,8-9,11-12,24H2,1-3H3/b25-13+/t14-,23-/m0/s1
InChIKeyAOPYGBXSAUHNSZ-HJDNKPLXSA-N
MW466.62 g/mol
LogP3.05
Rot. Bonds4

About (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine

(4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine (PubChem CID 170183958) has the molecular formula C23H30N8OS and a molecular weight of 466.62 g/mol. Its IUPAC name is (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine.

Molecular Properties

Compound Name(4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine
PubChem CID170183958
Molecular FormulaC23H30N8OS
Molecular Weight466.62 g/mol
Exact Mass466.23
IUPAC Name(4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine
SMILESC/N=C/c1c(N)sc2c1[C@@](C)(c1nc(-c3ccnc(N4CCCNC[C@@H]4C)n3)no1)CCC2
InChIInChI=1S/C23H30N8OS/c1-14-12-26-9-5-11-31(14)22-27-10-7-16(28-22)20-29-21(32-30-20)23(2)8-4-6-17-18(23)15(13-25-3)19(24)33-17/h7,10,13-14,26H,4-6,8-9,11-12,24H2,1-3H3/b25-13+/t14-,23-/m0/s1
InChIKeyAOPYGBXSAUHNSZ-HJDNKPLXSA-N
XLogP3.05
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]triazol-1-yl]-3-methylbutanoate
CID 176737463
(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850708
(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833841
methyl 2-[4-[5-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]pentyl]imidazol-1-yl]-3-methylbutanoate
CID 168909839
(4S)-4-[3-[6-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833687
(4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-4-piperidin-3-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833660
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
2-amino-4-[3-[6-(4-ethyl-3-methylpiperazin-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 168833749
(2S,4R)-1-[2-[3-[2-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176737357
tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 168833430
(2S,4R)-1-[2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 176737407

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine?
The IUPAC name of (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine (CID 170183958) is (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine.
What is the SMILES notation for (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine?
The canonical SMILES for (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine is C/N=C/c1c(N)sc2c1[C@@](C)(c1nc(-c3ccnc(N4CCCNC[C@@H]4C)n3)no1)CCC2.
What is the InChIKey of (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine?
The InChIKey is AOPYGBXSAUHNSZ-HJDNKPLXSA-N. The full InChI is InChI=1S/C23H30N8OS/c1-14-12-26-9-5-11-31(14)22-27-10-7-16(28-22)20-29-21(32-30-20)23(2)8-4-6-17-18(23)15(13-25-3)19(24)33-17/h7,10,13-14,26H,4-6,8-9,11-12,24H2,1-3H3/b25-13+/t14-,23-/m0/s1.
What are the key properties of (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine?
(4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine has a molecular weight of 466.62 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-3-(methyliminomethyl)-6,7-dihydro-5H-1-benzothiophen-2-amine is sourced from PubChem (CID 170183958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).