(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide

C31H40FN5O3S — CID 23800165

IUPAC(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
SMILESCc1cc(C(=O)N2CCC(N(Cc3ccc(F)cc3)Cc3cccs3)C[C@@H]2C(=O)NCC2CCC(CN)CC2)no1
InChIInChI=1S/C31H40FN5O3S/c1-21-15-28(35-40-21)31(39)37-13-12-26(16-29(37)30(38)34-18-23-6-4-22(17-33)5-7-23)36(20-27-3-2-14-41-27)19-24-8-10-25(32)11-9-24/h2-3,8-11,14-15,22-23,26,29H,4-7,12-13,16-20,33H2,1H3,(H,34,38)/t22?,23?,26?,29-/m1/s1
InChIKeyQXULILIJXOHSCI-QDODRTGHSA-N
MW581.76 g/mol
LogP4.74
Rot. Bonds10

About (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide (PubChem CID 23800165) has the molecular formula C31H40FN5O3S and a molecular weight of 581.76 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
PubChem CID23800165
Molecular FormulaC31H40FN5O3S
Molecular Weight581.76 g/mol
Exact Mass581.28
IUPAC Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
SMILESCc1cc(C(=O)N2CCC(N(Cc3ccc(F)cc3)Cc3cccs3)C[C@@H]2C(=O)NCC2CCC(CN)CC2)no1
InChIInChI=1S/C31H40FN5O3S/c1-21-15-28(35-40-21)31(39)37-13-12-26(16-29(37)30(38)34-18-23-6-4-22(17-33)5-7-23)36(20-27-3-2-14-41-27)19-24-8-10-25(32)11-9-24/h2-3,8-11,14-15,22-23,26,29H,4-7,12-13,16-20,33H2,1H3,(H,34,38)/t22?,23?,26?,29-/m1/s1
InChIKeyQXULILIJXOHSCI-QDODRTGHSA-N
XLogP4.74
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide (CID 23800165) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide is Cc1cc(C(=O)N2CCC(N(Cc3ccc(F)cc3)Cc3cccs3)C[C@@H]2C(=O)NCC2CCC(CN)CC2)no1.
What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide?
The InChIKey is QXULILIJXOHSCI-QDODRTGHSA-N. The full InChI is InChI=1S/C31H40FN5O3S/c1-21-15-28(35-40-21)31(39)37-13-12-26(16-29(37)30(38)34-18-23-6-4-22(17-33)5-7-23)36(20-27-3-2-14-41-27)19-24-8-10-25(32)11-9-24/h2-3,8-11,14-15,22-23,26,29H,4-7,12-13,16-20,33H2,1H3,(H,34,38)/t22?,23?,26?,29-/m1/s1.
What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide?
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 581.76 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 23800165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).