(4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C31H38N8O3S — CID 162375798

IUPAC(4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1CCC(Oc2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)C[C@@H]3C)c2)CC1
InChIInChI=1S/C31H38N8O3S/c1-5-26(40)38-11-8-20(9-12-38)41-21-15-23(34-25(16-21)39-14-13-37(4)18-19(39)2)29-35-30(42-36-29)31(3)10-6-7-24-27(31)22(17-32)28(33)43-24/h5,15-16,19-20H,1,6-14,18,33H2,2-4H3/t19-,31-/m0/s1
InChIKeyWMCHCMLFMHXOSO-RQZFFVEVSA-N
MW602.77 g/mol
LogP3.99
Rot. Bonds6

About (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-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-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162375798) has the molecular formula C31H38N8O3S and a molecular weight of 602.77 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-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-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID162375798
Molecular FormulaC31H38N8O3S
Molecular Weight602.77 g/mol
Exact Mass602.28
IUPAC Name(4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC=CC(=O)N1CCC(Oc2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)C[C@@H]3C)c2)CC1
InChIInChI=1S/C31H38N8O3S/c1-5-26(40)38-11-8-20(9-12-38)41-21-15-23(34-25(16-21)39-14-13-37(4)18-19(39)2)29-35-30(42-36-29)31(3)10-6-7-24-27(31)22(17-32)28(33)43-24/h5,15-16,19-20H,1,6-14,18,33H2,2-4H3/t19-,31-/m0/s1
InChIKeyWMCHCMLFMHXOSO-RQZFFVEVSA-N
XLogP3.99
TPSA137.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-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-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-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-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162375798) is (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-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-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-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-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(Oc2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)C[C@@H]3C)c2)CC1.
What is the InChIKey of (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is WMCHCMLFMHXOSO-RQZFFVEVSA-N. The full InChI is InChI=1S/C31H38N8O3S/c1-5-26(40)38-11-8-20(9-12-38)41-21-15-23(34-25(16-21)39-14-13-37(4)18-19(39)2)29-35-30(42-36-29)31(3)10-6-7-24-27(31)22(17-32)28(33)43-24/h5,15-16,19-20H,1,6-14,18,33H2,2-4H3/t19-,31-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-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-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 602.77 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 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-dimethylpiperazin-1-yl]-4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162375798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).