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

C25H36ClN5O2S — CID 15942352

IUPAC6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)N(C)C)CC1
InChIInChI=1S/C25H36ClN5O2S/c1-17-14-22(26)28-19(3)23(17)24(32)27-10-6-18(2)30-11-7-21(8-12-30)31(25(33)29(4)5)15-20-9-13-34-16-20/h9,13-14,16,18,21H,6-8,10-12,15H2,1-5H3,(H,27,32)/t18-/m1/s1
InChIKeyUNRRILBYCRANNY-GOSISDBHSA-N
MW506.12 g/mol
LogP4.57
Rot. Bonds8

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

6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 15942352) has the molecular formula C25H36ClN5O2S and a molecular weight of 506.12 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID15942352
Molecular FormulaC25H36ClN5O2S
Molecular Weight506.12 g/mol
Exact Mass505.23
IUPAC Name6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)N(C)C)CC1
InChIInChI=1S/C25H36ClN5O2S/c1-17-14-22(26)28-19(3)23(17)24(32)27-10-6-18(2)30-11-7-21(8-12-30)31(25(33)29(4)5)15-20-9-13-34-16-20/h9,13-14,16,18,21H,6-8,10-12,15H2,1-5H3,(H,27,32)/t18-/m1/s1
InChIKeyUNRRILBYCRANNY-GOSISDBHSA-N
XLogP4.57
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.12
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 15942352) is 6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(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-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)N(C)C)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is UNRRILBYCRANNY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H36ClN5O2S/c1-17-14-22(26)28-19(3)23(17)24(32)27-10-6-18(2)30-11-7-21(8-12-30)31(25(33)29(4)5)15-20-9-13-34-16-20/h9,13-14,16,18,21H,6-8,10-12,15H2,1-5H3,(H,27,32)/t18-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 506.12 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 15942352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).