1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea

C23H30Cl2N4O2S — CID 59590696

IUPAC1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea
SMILESCc1cc(Cl)nc(Cl)c1C(=O)CCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(N)=O)CC1
InChIInChI=1S/C23H30Cl2N4O2S/c1-15-12-20(24)27-22(25)21(15)19(30)5-3-4-16(2)28-9-6-18(7-10-28)29(23(26)31)13-17-8-11-32-14-17/h8,11-12,14,16,18H,3-7,9-10,13H2,1-2H3,(H2,26,31)/t16-/m1/s1
InChIKeyRXJNMFMCYQNJDP-MRXNPFEDSA-N
MW497.49 g/mol
LogP5.55
Rot. Bonds9

About 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea

1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea (PubChem CID 59590696) has the molecular formula C23H30Cl2N4O2S and a molecular weight of 497.49 g/mol. Its IUPAC name is 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea
PubChem CID59590696
Molecular FormulaC23H30Cl2N4O2S
Molecular Weight497.49 g/mol
Exact Mass496.15
IUPAC Name1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea
SMILESCc1cc(Cl)nc(Cl)c1C(=O)CCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(N)=O)CC1
InChIInChI=1S/C23H30Cl2N4O2S/c1-15-12-20(24)27-22(25)21(15)19(30)5-3-4-16(2)28-9-6-18(7-10-28)29(23(26)31)13-17-8-11-32-14-17/h8,11-12,14,16,18H,3-7,9-10,13H2,1-2H3,(H2,26,31)/t16-/m1/s1
InChIKeyRXJNMFMCYQNJDP-MRXNPFEDSA-N
XLogP5.55
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 73201633
2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 91514424
N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide
CID 59458129
2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 15942350
2,6-dichloro-4-methyl-N-[(3R)-3-[4-[(2-pyridin-3-ylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 15942212
2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxopyrrolidin-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 15942493
6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 59458118
2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 15940354
6-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 140535065
6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 15940803
6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 87569818
6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 89014915

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea (CID 59590696) is 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea is Cc1cc(Cl)nc(Cl)c1C(=O)CCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(N)=O)CC1.
What is the InChIKey of 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea?
The InChIKey is RXJNMFMCYQNJDP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30Cl2N4O2S/c1-15-12-20(24)27-22(25)21(15)19(30)5-3-4-16(2)28-9-6-18(7-10-28)29(23(26)31)13-17-8-11-32-14-17/h8,11-12,14,16,18H,3-7,9-10,13H2,1-2H3,(H2,26,31)/t16-/m1/s1.
What are the key properties of 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea?
1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea has a molecular weight of 497.49 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-6-(2,6-dichloro-4-methyl-3-pyridinyl)-6-oxohexan-2-yl]piperidin-4-yl]-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 59590696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).