N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide

C25H26N4O2S — CID 15983522

IUPACN-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1CCSc2ccccc21
InChIInChI=1S/C25H26N4O2S/c1-29(25(31)21-12-15-32-23-5-3-2-4-20(21)23)16-22(26)17-6-8-18(9-7-17)24(30)28-19-10-13-27-14-11-19/h2-11,13-14,21-22H,12,15-16,26H2,1H3,(H,27,28,30)
InChIKeyGTOLYIFUSXDZQW-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.07
Rot. Bonds6

About N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide

N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide (PubChem CID 15983522) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide.

Molecular Properties

Compound NameN-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide
PubChem CID15983522
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1CCSc2ccccc21
InChIInChI=1S/C25H26N4O2S/c1-29(25(31)21-12-15-32-23-5-3-2-4-20(21)23)16-22(26)17-6-8-18(9-7-17)24(30)28-19-10-13-27-14-11-19/h2-11,13-14,21-22H,12,15-16,26H2,1H3,(H,27,28,30)
InChIKeyGTOLYIFUSXDZQW-UHFFFAOYSA-N
XLogP4.07
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-amino-2-[methyl-[2-(4-methylphenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536439
4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 68668401
4-[1-amino-2-[methyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537423
(1S)-N-[(2R)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide;(1S)-N-[(2S)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide;(1R)-N-[(2R)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide;(1R)-N-[(2S)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 162111349
N-[(2R)-2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 71220625
4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537213
4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 67535749
4-[1-amino-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67535651
4-[amino-[1-(3,4-dihydro-2H-chromene-4-carbonyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 67537341
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
4-[1-amino-3-(cyclohexylamino)-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67538066
4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide?
The IUPAC name of N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide (CID 15983522) is N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide.
What is the SMILES notation for N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide?
The canonical SMILES for N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide is CN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)C1CCSc2ccccc21.
What is the InChIKey of N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide?
The InChIKey is GTOLYIFUSXDZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-29(25(31)21-12-15-32-23-5-3-2-4-20(21)23)16-22(26)17-6-8-18(9-7-17)24(30)28-19-10-13-27-14-11-19/h2-11,13-14,21-22H,12,15-16,26H2,1H3,(H,27,28,30).
What are the key properties of N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide?
N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide is sourced from PubChem (CID 15983522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).