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

C25H32ClN5O2S — CID 15940801

IUPAC6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(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)CC#N)CC1
InChIInChI=1S/C25H32ClN5O2S/c1-17-14-22(26)29-19(3)24(17)25(33)28-10-5-18(2)30-11-6-21(7-12-30)31(23(32)4-9-27)15-20-8-13-34-16-20/h8,13-14,16,18,21H,4-7,10-12,15H2,1-3H3,(H,28,33)/t18-/m1/s1
InChIKeyALMMUBAXVULMLF-GOSISDBHSA-N
MW502.08 g/mol
LogP4.33
Rot. Bonds9

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

6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 15940801) has the molecular formula C25H32ClN5O2S and a molecular weight of 502.08 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID15940801
Molecular FormulaC25H32ClN5O2S
Molecular Weight502.08 g/mol
Exact Mass501.20
IUPAC Name6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(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)CC#N)CC1
InChIInChI=1S/C25H32ClN5O2S/c1-17-14-22(26)29-19(3)24(17)25(33)28-10-5-18(2)30-11-6-21(7-12-30)31(23(32)4-9-27)15-20-8-13-34-16-20/h8,13-14,16,18,21H,4-7,10-12,15H2,1-3H3,(H,28,33)/t18-/m1/s1
InChIKeyALMMUBAXVULMLF-GOSISDBHSA-N
XLogP4.33
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.33
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-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 15940801) is 6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(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-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(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)CC#N)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is ALMMUBAXVULMLF-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32ClN5O2S/c1-17-14-22(26)29-19(3)24(17)25(33)28-10-5-18(2)30-11-6-21(7-12-30)31(23(32)4-9-27)15-20-8-13-34-16-20/h8,13-14,16,18,21H,4-7,10-12,15H2,1-3H3,(H,28,33)/t18-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 502.08 g/mol, XLogP of 4.33, 9 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-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 15940801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).