[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

C35H42F2N8O4S2 — CID 157163238

About [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 157163238) has the molecular formula C35H42F2N8O4S2 and a molecular weight of 740.90 g/mol. Its IUPAC name is [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 157163238
• Molecular Formula: C35H42F2N8O4S2
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.27
• IUPAC Name: [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1.Nc1nc(NC2CCNCC2)sc1C(=O)c1cccc(F)c1
• InChI: InChI=1S/C20H25FN4O3S.C15H17FN4OS/c1-20(2,3)28-19(27)25-9-7-14(8-10-25)23-18-24-17(22)16(29-18)15(26)12-5-4-6-13(21)11-12;16-10-3-1-2-9(8-10)12(21)13-14(17)20-15(22-13)19-11-4-6-18-7-5-11/h4-6,11,14H,7-10,22H2,1-3H3,(H,23,24);1-3,8,11,18H,4-7,17H2,(H,19,20)
• InChIKey: AMPNQPNXFJZLJL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 177.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (CID 157163238) is [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1.Nc1nc(NC2CCNCC2)sc1C(=O)c1cccc(F)c1.

What is the InChIKey of [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is AMPNQPNXFJZLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S.C15H17FN4OS/c1-20(2,3)28-19(27)25-9-7-14(8-10-25)23-18-24-17(22)16(29-18)15(26)12-5-4-6-13(21)11-12;16-10-3-1-2-9(8-10)12(21)13-14(17)20-15(22-13)19-11-4-6-18-7-5-11/h4-6,11,14H,7-10,22H2,1-3H3,(H,23,24);1-3,8,11,18H,4-7,17H2,(H,19,20).

What are the key properties of [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?

[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 740.90 g/mol, XLogP of 6.17, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157163238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).