(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

C29H38N8O2S — CID 168833660

IUPAC(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
SMILESC[C@H]1CN(C)CCCN1c1cc(OC2CCCNC2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1
InChIInChI=1S/C29H38N8O2S/c1-18-17-36(3)11-6-12-37(18)24-14-20(38-19-7-5-10-32-16-19)13-22(33-24)27-34-28(39-35-27)29(2)9-4-8-23-25(29)21(15-30)26(31)40-23/h13-14,18-19,32H,4-12,16-17,31H2,1-3H3/t18-,19?,29-/m0/s1
InChIKeyUGHAXFGGPAMEQT-BAMGFROFSA-N
MW562.74 g/mol
LogP3.95
Rot. Bonds5

About (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

(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 (PubChem CID 168833660) has the molecular formula C29H38N8O2S and a molecular weight of 562.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168833660
Molecular FormulaC29H38N8O2S
Molecular Weight562.74 g/mol
Exact Mass562.28
IUPAC Name(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
SMILESC[C@H]1CN(C)CCCN1c1cc(OC2CCCNC2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1
InChIInChI=1S/C29H38N8O2S/c1-18-17-36(3)11-6-12-37(18)24-14-20(38-19-7-5-10-32-16-19)13-22(33-24)27-34-28(39-35-27)29(2)9-4-8-23-25(29)21(15-30)26(31)40-23/h13-14,18-19,32H,4-12,16-17,31H2,1-3H3/t18-,19?,29-/m0/s1
InChIKeyUGHAXFGGPAMEQT-BAMGFROFSA-N
XLogP3.95
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN(C)CCCN1c1cc(OC2CCCNC2)cc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)n1.
What is the InChIKey of (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?
The InChIKey is UGHAXFGGPAMEQT-BAMGFROFSA-N. The full InChI is InChI=1S/C29H38N8O2S/c1-18-17-36(3)11-6-12-37(18)24-14-20(38-19-7-5-10-32-16-19)13-22(33-24)27-34-28(39-35-27)29(2)9-4-8-23-25(29)21(15-30)26(31)40-23/h13-14,18-19,32H,4-12,16-17,31H2,1-3H3/t18-,19?,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.74 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168833660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).