N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide

C22H29N3O3S — CID 3319171

IUPACN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide
SMILESCCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C22H29N3O3S/c1-3-22(2,21(28)24-17-8-5-4-6-9-17)25(15-18-10-7-13-29-18)20(27)16-11-12-19(26)23-14-16/h7,10-14,17H,3-6,8-9,15H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyYPLPMGYMNKNEAU-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.70
Rot. Bonds7

About N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide

N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide (PubChem CID 3319171) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide
PubChem CID3319171
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide
SMILESCCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C22H29N3O3S/c1-3-22(2,21(28)24-17-8-5-4-6-9-17)25(15-18-10-7-13-29-18)20(27)16-11-12-19(26)23-14-16/h7,10-14,17H,3-6,8-9,15H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyYPLPMGYMNKNEAU-UHFFFAOYSA-N
XLogP3.70
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide (CID 3319171) is N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide is CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide?
The InChIKey is YPLPMGYMNKNEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-22(2,21(28)24-17-8-5-4-6-9-17)25(15-18-10-7-13-29-18)20(27)16-11-12-19(26)23-14-16/h7,10-14,17H,3-6,8-9,15H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide?
N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-6-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 3319171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).