6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C28H35ClN6O2S — CID 62706107

IUPAC6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccnc2)CC1
InChIInChI=1S/C28H35ClN6O2S/c1-19-15-25(29)32-21(3)26(19)27(36)31-11-6-20(2)34-12-7-24(8-13-34)35(17-22-9-14-38-18-22)28(37)33-23-5-4-10-30-16-23/h4-5,9-10,14-16,18,20,24H,6-8,11-13,17H2,1-3H3,(H,31,36)(H,33,37)/t20-/m1/s1
InChIKeyBNNGWNXPMYMWRI-HXUWFJFHSA-N
MW555.15 g/mol
LogP5.52
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 62706107) has the molecular formula C28H35ClN6O2S and a molecular weight of 555.15 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID62706107
Molecular FormulaC28H35ClN6O2S
Molecular Weight555.15 g/mol
Exact Mass554.22
IUPAC Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccnc2)CC1
InChIInChI=1S/C28H35ClN6O2S/c1-19-15-25(29)32-21(3)26(19)27(36)31-11-6-20(2)34-12-7-24(8-13-34)35(17-22-9-14-38-18-22)28(37)33-23-5-4-10-30-16-23/h4-5,9-10,14-16,18,20,24H,6-8,11-13,17H2,1-3H3,(H,31,36)(H,33,37)/t20-/m1/s1
InChIKeyBNNGWNXPMYMWRI-HXUWFJFHSA-N
XLogP5.52
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.15
LogP ≤ 55.52
H-Bond Donors ≤ 52
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-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 62706107) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccnc2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is BNNGWNXPMYMWRI-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35ClN6O2S/c1-19-15-25(29)32-21(3)26(19)27(36)31-11-6-20(2)34-12-7-24(8-13-34)35(17-22-9-14-38-18-22)28(37)33-23-5-4-10-30-16-23/h4-5,9-10,14-16,18,20,24H,6-8,11-13,17H2,1-3H3,(H,31,36)(H,33,37)/t20-/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 555.15 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 62706107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).