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

C30H41N5O3S2 — CID 23992958

IUPAC(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
SMILESCc1cc(C(=O)N2CCC(N(Cc3cccs3)Cc3ccc(C)s3)C[C@@H]2C(=O)NCC2CCC(CN)CC2)no1
InChIInChI=1S/C30H41N5O3S2/c1-20-14-27(33-38-20)30(37)35-12-11-24(15-28(35)29(36)32-17-23-8-6-22(16-31)7-9-23)34(18-25-4-3-13-39-25)19-26-10-5-21(2)40-26/h3-5,10,13-14,22-24,28H,6-9,11-12,15-19,31H2,1-2H3,(H,32,36)/t22?,23?,24?,28-/m1/s1
InChIKeyXZQUIGAATSTZJP-QMWAFAICSA-N
MW583.82 g/mol
LogP4.97
Rot. Bonds10

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

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide (PubChem CID 23992958) has the molecular formula C30H41N5O3S2 and a molecular weight of 583.82 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
PubChem CID23992958
Molecular FormulaC30H41N5O3S2
Molecular Weight583.82 g/mol
Exact Mass583.27
IUPAC Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
SMILESCc1cc(C(=O)N2CCC(N(Cc3cccs3)Cc3ccc(C)s3)C[C@@H]2C(=O)NCC2CCC(CN)CC2)no1
InChIInChI=1S/C30H41N5O3S2/c1-20-14-27(33-38-20)30(37)35-12-11-24(15-28(35)29(36)32-17-23-8-6-22(16-31)7-9-23)34(18-25-4-3-13-39-25)19-26-10-5-21(2)40-26/h3-5,10,13-14,22-24,28H,6-9,11-12,15-19,31H2,1-2H3,(H,32,36)/t22?,23?,24?,28-/m1/s1
InChIKeyXZQUIGAATSTZJP-QMWAFAICSA-N
XLogP4.97
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.82
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide (CID 23992958) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide is Cc1cc(C(=O)N2CCC(N(Cc3cccs3)Cc3ccc(C)s3)C[C@@H]2C(=O)NCC2CCC(CN)CC2)no1.
What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?
The InChIKey is XZQUIGAATSTZJP-QMWAFAICSA-N. The full InChI is InChI=1S/C30H41N5O3S2/c1-20-14-27(33-38-20)30(37)35-12-11-24(15-28(35)29(36)32-17-23-8-6-22(16-31)7-9-23)34(18-25-4-3-13-39-25)19-26-10-5-21(2)40-26/h3-5,10,13-14,22-24,28H,6-9,11-12,15-19,31H2,1-2H3,(H,32,36)/t22?,23?,24?,28-/m1/s1.
What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide has a molecular weight of 583.82 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide is sourced from PubChem (CID 23992958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).