(4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C32H43N9OS — CID 168850395

IUPAC(4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2cc(N3CCNC4(CC4)C3)nc(N3CCCNC[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C32H43N9OS/c1-4-7-21-27(39-42-28(21)31(3)9-5-8-24-26(31)22(17-33)29(34)43-24)23-16-25(40-15-13-36-32(19-40)10-11-32)38-30(37-23)41-14-6-12-35-18-20(41)2/h16,20,35-36H,4-15,18-19,34H2,1-3H3/t20-,31-/m0/s1
InChIKeySLFSAGKVCLFSRI-GEFUHLBYSA-N
MW601.83 g/mol
LogP4.37
Rot. Bonds6

About (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168850395) has the molecular formula C32H43N9OS and a molecular weight of 601.83 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168850395
Molecular FormulaC32H43N9OS
Molecular Weight601.83 g/mol
Exact Mass601.33
IUPAC Name(4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2cc(N3CCNC4(CC4)C3)nc(N3CCCNC[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C32H43N9OS/c1-4-7-21-27(39-42-28(21)31(3)9-5-8-24-26(31)22(17-33)29(34)43-24)23-16-25(40-15-13-36-32(19-40)10-11-32)38-30(37-23)41-14-6-12-35-18-20(41)2/h16,20,35-36H,4-15,18-19,34H2,1-3H3/t20-,31-/m0/s1
InChIKeySLFSAGKVCLFSRI-GEFUHLBYSA-N
XLogP4.37
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.83
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-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-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168850395) is (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCCc1c(-c2cc(N3CCNC4(CC4)C3)nc(N3CCCNC[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is SLFSAGKVCLFSRI-GEFUHLBYSA-N. The full InChI is InChI=1S/C32H43N9OS/c1-4-7-21-27(39-42-28(21)31(3)9-5-8-24-26(31)22(17-33)29(34)43-24)23-16-25(40-15-13-36-32(19-40)10-11-32)38-30(37-23)41-14-6-12-35-18-20(41)2/h16,20,35-36H,4-15,18-19,34H2,1-3H3/t20-,31-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 601.83 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168850395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).