6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide

C31H42ClN5O2S — CID 87570563

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)N(C[C@H]3CCCO3)CC2c2ccccc2)CC1
InChIInChI=1S/C31H42ClN5O2S/c1-21-18-28(32)34-23(3)29(21)30(38)33-14-11-22(2)35-15-12-25(13-16-35)37-27(24-8-5-4-6-9-24)20-36(31(37)40)19-26-10-7-17-39-26/h4-6,8-9,18,22,25-27H,7,10-17,19-20H2,1-3H3,(H,33,38)/t22?,26-,27?/m1/s1
InChIKeyBJTRXVRCNGPIMK-MVXOQVLLSA-N
MW584.23 g/mol
LogP5.15
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 87570563) has the molecular formula C31H42ClN5O2S and a molecular weight of 584.23 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID87570563
Molecular FormulaC31H42ClN5O2S
Molecular Weight584.23 g/mol
Exact Mass583.27
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)N(C[C@H]3CCCO3)CC2c2ccccc2)CC1
InChIInChI=1S/C31H42ClN5O2S/c1-21-18-28(32)34-23(3)29(21)30(38)33-14-11-22(2)35-15-12-25(13-16-35)37-27(24-8-5-4-6-9-24)20-36(31(37)40)19-26-10-7-17-39-26/h4-6,8-9,18,22,25-27H,7,10-17,19-20H2,1-3H3,(H,33,38)/t22?,26-,27?/m1/s1
InChIKeyBJTRXVRCNGPIMK-MVXOQVLLSA-N
XLogP5.15
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.23
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 87570563) is 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)N(C[C@H]3CCCO3)CC2c2ccccc2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is BJTRXVRCNGPIMK-MVXOQVLLSA-N. The full InChI is InChI=1S/C31H42ClN5O2S/c1-21-18-28(32)34-23(3)29(21)30(38)33-14-11-22(2)35-15-12-25(13-16-35)37-27(24-8-5-4-6-9-24)20-36(31(37)40)19-26-10-7-17-39-26/h4-6,8-9,18,22,25-27H,7,10-17,19-20H2,1-3H3,(H,33,38)/t22?,26-,27?/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 584.23 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[3-[4-[3-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 87570563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).