6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C25H34ClN5O3S — CID 87569818

IUPAC6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCON=CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C25H34ClN5O3S/c1-17-13-22(26)29-19(3)24(17)25(33)27-9-5-18(2)30-10-6-21(7-11-30)31(23(32)14-28-34-4)15-20-8-12-35-16-20/h8,12-14,16,18,21H,5-7,9-11,15H2,1-4H3,(H,27,33)/t18-/m1/s1
InChIKeyQLTXMJHDKUWIQH-GOSISDBHSA-N
MW520.10 g/mol
LogP4.05
Rot. Bonds10

About 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 87569818) has the molecular formula C25H34ClN5O3S and a molecular weight of 520.10 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID87569818
Molecular FormulaC25H34ClN5O3S
Molecular Weight520.10 g/mol
Exact Mass519.21
IUPAC Name6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCON=CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C25H34ClN5O3S/c1-17-13-22(26)29-19(3)24(17)25(33)27-9-5-18(2)30-10-6-21(7-11-30)31(23(32)14-28-34-4)15-20-8-12-35-16-20/h8,12-14,16,18,21H,5-7,9-11,15H2,1-4H3,(H,27,33)/t18-/m1/s1
InChIKeyQLTXMJHDKUWIQH-GOSISDBHSA-N
XLogP4.05
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.10
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 87569818) is 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is CON=CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is QLTXMJHDKUWIQH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34ClN5O3S/c1-17-13-22(26)29-19(3)24(17)25(33)27-9-5-18(2)30-10-6-21(7-11-30)31(23(32)14-28-34-4)15-20-8-12-35-16-20/h8,12-14,16,18,21H,5-7,9-11,15H2,1-4H3,(H,27,33)/t18-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 520.10 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 87569818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).