(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

C27H46N4O2S — CID 23849089

IUPAC(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
SMILESCC(C)CN(CC(C)C)C1CCN(C(=O)c2cccs2)[C@@H](C(=O)NCC2CCC(CN)CC2)C1
InChIInChI=1S/C27H46N4O2S/c1-19(2)17-30(18-20(3)4)23-11-12-31(27(33)25-6-5-13-34-25)24(14-23)26(32)29-16-22-9-7-21(15-28)8-10-22/h5-6,13,19-24H,7-12,14-18,28H2,1-4H3,(H,29,32)/t21?,22?,23?,24-/m1/s1
InChIKeyDIYAULWJAXBVOV-YRTVTSRJSA-N
MW490.76 g/mol
LogP4.22
Rot. Bonds10

About (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (PubChem CID 23849089) has the molecular formula C27H46N4O2S and a molecular weight of 490.76 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
PubChem CID23849089
Molecular FormulaC27H46N4O2S
Molecular Weight490.76 g/mol
Exact Mass490.33
IUPAC Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
SMILESCC(C)CN(CC(C)C)C1CCN(C(=O)c2cccs2)[C@@H](C(=O)NCC2CCC(CN)CC2)C1
InChIInChI=1S/C27H46N4O2S/c1-19(2)17-30(18-20(3)4)23-11-12-31(27(33)25-6-5-13-34-25)24(14-23)26(32)29-16-22-9-7-21(15-28)8-10-22/h5-6,13,19-24H,7-12,14-18,28H2,1-4H3,(H,29,32)/t21?,22?,23?,24-/m1/s1
InChIKeyDIYAULWJAXBVOV-YRTVTSRJSA-N
XLogP4.22
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.76
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (CID 23849089) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is CC(C)CN(CC(C)C)C1CCN(C(=O)c2cccs2)[C@@H](C(=O)NCC2CCC(CN)CC2)C1.
What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
The InChIKey is DIYAULWJAXBVOV-YRTVTSRJSA-N. The full InChI is InChI=1S/C27H46N4O2S/c1-19(2)17-30(18-20(3)4)23-11-12-31(27(33)25-6-5-13-34-25)24(14-23)26(32)29-16-22-9-7-21(15-28)8-10-22/h5-6,13,19-24H,7-12,14-18,28H2,1-4H3,(H,29,32)/t21?,22?,23?,24-/m1/s1.
What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide has a molecular weight of 490.76 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 23849089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).