2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide

C20H28N6OS — CID 25337628

IUPAC2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@H](SCC(=O)N[C@H]1CCCC[C@H]1C)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H28N6OS/c1-13-8-6-7-11-16(13)23-17(27)12-28-14(2)18-24-19(21)26-20(25-18)22-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,23,27)(H3,21,22,24,25,26)/t13-,14+,16+/m1/s1
InChIKeyUAAVKYQBTPDOAK-YCPHGPKFSA-N
MW400.55 g/mol
LogP3.69
Rot. Bonds7

About 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide

2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide (PubChem CID 25337628) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
PubChem CID25337628
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@H](SCC(=O)N[C@H]1CCCC[C@H]1C)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H28N6OS/c1-13-8-6-7-11-16(13)23-17(27)12-28-14(2)18-24-19(21)26-20(25-18)22-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,23,27)(H3,21,22,24,25,26)/t13-,14+,16+/m1/s1
InChIKeyUAAVKYQBTPDOAK-YCPHGPKFSA-N
XLogP3.69
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-adamantyl)-2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]acetamide
CID 42926588
2-(2-aminophenyl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 43249246
6-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51280095
6-[(1S)-1-(3-phenoxypropylsulfanyl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 41016265
6-[(1S)-1-(4-methylpiperidin-1-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 30238115
6-[(1R)-1-(4-methylpiperidin-1-yl)ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 30238118
N-[(1S,2S)-2-methylcyclohexyl]-2-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylacetamide
CID 95344777
N-[(1S,2S)-2-methylcyclohexyl]-2-quinolin-8-ylsulfanylacetamide
CID 1276988
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 16576571
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-N-(2,6-difluorophenyl)propanamide
CID 55466217
2-(2-chlorophenyl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2498816
6-[(1S)-1-[(6-chloro-3-pyridinyl)methylsulfanyl]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 98677477

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide (CID 25337628) is 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide is C[C@H](SCC(=O)N[C@H]1CCCC[C@H]1C)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is UAAVKYQBTPDOAK-YCPHGPKFSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-13-8-6-7-11-16(13)23-17(27)12-28-14(2)18-24-19(21)26-20(25-18)22-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,23,27)(H3,21,22,24,25,26)/t13-,14+,16+/m1/s1.
What are the key properties of 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 400.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 25337628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).