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

C25H35ClN4O3S — CID 15941083

IUPAC6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C25H35ClN4O3S/c1-17-13-22(26)28-19(3)24(17)25(32)27-9-5-18(2)29-10-6-21(7-11-29)30(23(31)15-33-4)14-20-8-12-34-16-20/h8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3,(H,27,32)/t18-/m1/s1
InChIKeyBUPUWXSDCRZSDH-GOSISDBHSA-N
MW507.10 g/mol
LogP4.06
Rot. Bonds10

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

6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 15941083) has the molecular formula C25H35ClN4O3S and a molecular weight of 507.10 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID15941083
Molecular FormulaC25H35ClN4O3S
Molecular Weight507.10 g/mol
Exact Mass506.21
IUPAC Name6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C25H35ClN4O3S/c1-17-13-22(26)28-19(3)24(17)25(32)27-9-5-18(2)29-10-6-21(7-11-29)30(23(31)15-33-4)14-20-8-12-34-16-20/h8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3,(H,27,32)/t18-/m1/s1
InChIKeyBUPUWXSDCRZSDH-GOSISDBHSA-N
XLogP4.06
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.10
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 15941083) is 6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(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-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COCC(=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-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is BUPUWXSDCRZSDH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H35ClN4O3S/c1-17-13-22(26)28-19(3)24(17)25(32)27-9-5-18(2)29-10-6-21(7-11-29)30(23(31)15-33-4)14-20-8-12-34-16-20/h8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3,(H,27,32)/t18-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 507.10 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 15941083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).