2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide

C23H44N6O3S — CID 162462847

IUPAC2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESCC1CCC(NC2NC(C3CCC[C@H](N)C3)NCC2C(N)=O)CC1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H44N6O3S/c1-15-8-9-18(13-20(15)33(31,32)29-10-3-2-4-11-29)27-23-19(21(25)30)14-26-22(28-23)16-6-5-7-17(24)12-16/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t15?,16?,17-,18?,19?,20?,22?,23?/m0/s1
InChIKeyNSJOCDRHMSSGCS-SDUBBTLISA-N
MW484.71 g/mol
LogP0.41
Rot. Bonds6

About 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462847) has the molecular formula C23H44N6O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
PubChem CID162462847
Molecular FormulaC23H44N6O3S
Molecular Weight484.71 g/mol
Exact Mass484.32
IUPAC Name2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESCC1CCC(NC2NC(C3CCC[C@H](N)C3)NCC2C(N)=O)CC1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H44N6O3S/c1-15-8-9-18(13-20(15)33(31,32)29-10-3-2-4-11-29)27-23-19(21(25)30)14-26-22(28-23)16-6-5-7-17(24)12-16/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t15?,16?,17-,18?,19?,20?,22?,23?/m0/s1
InChIKeyNSJOCDRHMSSGCS-SDUBBTLISA-N
XLogP0.41
TPSA142.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide with MolForge

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462818
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462885
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462798
1-[4-[(3-aminocyclohexyl)amino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 79458862
2-[(1,5-dimethylpyrrolidin-3-yl)amino]cyclopentane-1-carboxamide
CID 104587522
N-(3-aminocyclohexyl)-2-methylcyclopropane-1-carboxamide
CID 130816162
4-amino-2-methyl-N-piperidin-1-ylcyclohexane-1-carboxamide
CID 83024606
3-[(2,3-dimethylcyclohexyl)amino]cyclohexane-1-carboxamide
CID 86786408
cis-(1S,3R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]cyclohexane-1-carboxamide
CID 129374130
2-(4-ethylazepan-1-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103343075
1-[2-(3-aminocyclohexyl)propanoyl]piperidine-4-carboxamide
CID 106592610
1-(5-amino-2-methylcyclohexanecarbonyl)piperidine-4-carboxamide
CID 62777378

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide (CID 162462847) is 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide is CC1CCC(NC2NC(C3CCC[C@H](N)C3)NCC2C(N)=O)CC1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The InChIKey is NSJOCDRHMSSGCS-SDUBBTLISA-N. The full InChI is InChI=1S/C23H44N6O3S/c1-15-8-9-18(13-20(15)33(31,32)29-10-3-2-4-11-29)27-23-19(21(25)30)14-26-22(28-23)16-6-5-7-17(24)12-16/h15-20,22-23,26-28H,2-14,24H2,1H3,(H2,25,30)/t15?,16?,17-,18?,19?,20?,22?,23?/m0/s1.
What are the key properties of 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide has a molecular weight of 484.71 g/mol, XLogP of 0.41, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).