N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide

C38H47N13O3S — CID 176946532

About N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide

N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide (PubChem CID 176946532) has the molecular formula C38H47N13O3S and a molecular weight of 765.95 g/mol. Its IUPAC name is N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide
• PubChem CID: 176946532
• Molecular Formula: C38H47N13O3S
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.36
• IUPAC Name: N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide
• SMILES: CC(O)CN1CCCN(c2nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)cc(N3CCC(N(C)C(=O)n4ncc(C#N)n4)CC3)n2)C(C)C1
• InChI: InChI=1S/C38H47N13O3S/c1-23-21-48(22-24(2)52)13-6-14-50(23)36-43-29(17-31(44-36)49-15-9-26(10-16-49)47(3)37(53)51-42-20-25(18-39)45-51)33-27-7-4-11-38(34(27)54-46-33)12-5-8-30-32(38)28(19-40)35(41)55-30/h17,20,23-24,26,52H,4-16,21-22,41H2,1-3H3/t23?,24?,38-/m0/s1
• InChIKey: YODGRMYVNAZKOU-NRCHYDLHSA-N
• XLogP: 3.92
• TPSA: 206.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide?

The IUPAC name of N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide (CID 176946532) is N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide.

What is the SMILES notation for N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide?

The canonical SMILES for N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide is CC(O)CN1CCCN(c2nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)cc(N3CCC(N(C)C(=O)n4ncc(C#N)n4)CC3)n2)C(C)C1.

What is the InChIKey of N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide?

The InChIKey is YODGRMYVNAZKOU-NRCHYDLHSA-N. The full InChI is InChI=1S/C38H47N13O3S/c1-23-21-48(22-24(2)52)13-6-14-50(23)36-43-29(17-31(44-36)49-15-9-26(10-16-49)47(3)37(53)51-42-20-25(18-39)45-51)33-27-7-4-11-38(34(27)54-46-33)12-5-8-30-32(38)28(19-40)35(41)55-30/h17,20,23-24,26,52H,4-16,21-22,41H2,1-3H3/t23?,24?,38-/m0/s1.

What are the key properties of N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide?

N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide has a molecular weight of 765.95 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[4-(2-hydroxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-4-yl]-4-cyano-N-methyltriazole-2-carboxamide is sourced from PubChem (CID 176946532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).