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

C26H36ClN5O2S — CID 59458118

IUPAC6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(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)NC2CC2)CC1
InChIInChI=1S/C26H36ClN5O2S/c1-17-14-23(27)29-19(3)24(17)25(33)28-10-6-18(2)31-11-7-22(8-12-31)32(15-20-9-13-35-16-20)26(34)30-21-4-5-21/h9,13-14,16,18,21-22H,4-8,10-12,15H2,1-3H3,(H,28,33)(H,30,34)/t18-/m1/s1
InChIKeyZROZVRXEXMMSQU-GOSISDBHSA-N
MW518.13 g/mol
LogP4.76
Rot. Bonds9

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

6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 59458118) has the molecular formula C26H36ClN5O2S and a molecular weight of 518.13 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID59458118
Molecular FormulaC26H36ClN5O2S
Molecular Weight518.13 g/mol
Exact Mass517.23
IUPAC Name6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(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)NC2CC2)CC1
InChIInChI=1S/C26H36ClN5O2S/c1-17-14-23(27)29-19(3)24(17)25(33)28-10-6-18(2)31-11-7-22(8-12-31)32(15-20-9-13-35-16-20)26(34)30-21-4-5-21/h9,13-14,16,18,21-22H,4-8,10-12,15H2,1-3H3,(H,28,33)(H,30,34)/t18-/m1/s1
InChIKeyZROZVRXEXMMSQU-GOSISDBHSA-N
XLogP4.76
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.13
LogP ≤ 54.76
H-Bond Donors ≤ 52
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-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 59458118) is 6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(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-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(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)NC2CC2)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is ZROZVRXEXMMSQU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H36ClN5O2S/c1-17-14-23(27)29-19(3)24(17)25(33)28-10-6-18(2)31-11-7-22(8-12-31)32(15-20-9-13-35-16-20)26(34)30-21-4-5-21/h9,13-14,16,18,21-22H,4-8,10-12,15H2,1-3H3,(H,28,33)(H,30,34)/t18-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 518.13 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 59458118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).