4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane

C56H70BrN12O2PS3 — CID 160753175

About 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane

4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 160753175) has the molecular formula C56H70BrN12O2PS3 and a molecular weight of 1150.34 g/mol. Its IUPAC name is 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

Molecular Properties

• Compound Name: 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
• PubChem CID: 160753175
• Molecular Formula: C56H70BrN12O2PS3
• Molecular Weight: 1150.34 g/mol
• Exact Mass: 1148.38
• IUPAC Name: 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
• SMILES: CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1.N#Cc1ccc(C(=O)CBr)cc1.N#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)cc1.P
• InChI: InChI=1S/C27H30N6OS.C20H31N5S2.C9H6BrNO.H3P/c28-18-19-4-6-20(7-5-19)24(34)25-26(29)31-27(35-25)30-21-8-10-22(11-9-21)33-16-12-23(13-17-33)32-14-2-1-3-15-32;1-2-27-19(21)23-20(26)22-16-6-8-17(9-7-16)25-14-10-18(11-15-25)24-12-4-3-5-13-24;10-5-9(12)8-3-1-7(6-11)2-4-8;/h4-11,23H,1-3,12-17,29H2,(H,30,31);6-9,18H,2-5,10-15H2,1H3,(H3,21,22,23,26);1-4H,5H2;1H3
• InChIKey: RXBYNGPTIUVBHN-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 196.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.34
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?

The IUPAC name of 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 160753175) is 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

What is the SMILES notation for 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?

The canonical SMILES for 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1.N#Cc1ccc(C(=O)CBr)cc1.N#Cc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)cc1.P.

What is the InChIKey of 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?

The InChIKey is RXBYNGPTIUVBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS.C20H31N5S2.C9H6BrNO.H3P/c28-18-19-4-6-20(7-5-19)24(34)25-26(29)31-27(35-25)30-21-8-10-22(11-9-21)33-16-12-23(13-17-33)32-14-2-1-3-15-32;1-2-27-19(21)23-20(26)22-16-6-8-17(9-7-16)25-14-10-18(11-15-25)24-12-4-3-5-13-24;10-5-9(12)8-3-1-7(6-11)2-4-8;/h4-11,23H,1-3,12-17,29H2,(H,30,31);6-9,18H,2-5,10-15H2,1H3,(H3,21,22,23,26);1-4H,5H2;1H3.

What are the key properties of 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?

4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 1150.34 g/mol, XLogP of 11.13, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 160753175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).