5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide

C20H29F3N4OS — CID 67978803

IUPAC5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1cc(N(C)C2CCSC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N
InChIInChI=1S/C20H29F3N4OS/c1-25-17-10-18(27(2)14-7-8-29-11-14)15(9-16(17)24)19(28)26-13-5-3-12(4-6-13)20(21,22)23/h9-10,12-14,25H,3-8,11,24H2,1-2H3,(H,26,28)
InChIKeyNRPRXUNCKSJPGW-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.10
Rot. Bonds5

About 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide

5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 67978803) has the molecular formula C20H29F3N4OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID67978803
Molecular FormulaC20H29F3N4OS
Molecular Weight430.54 g/mol
Exact Mass430.20
IUPAC Name5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1cc(N(C)C2CCSC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N
InChIInChI=1S/C20H29F3N4OS/c1-25-17-10-18(27(2)14-7-8-29-11-14)15(9-16(17)24)19(28)26-13-5-3-12(4-6-13)20(21,22)23/h9-10,12-14,25H,3-8,11,24H2,1-2H3,(H,26,28)
InChIKeyNRPRXUNCKSJPGW-UHFFFAOYSA-N
XLogP4.10
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666477
5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978832
5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978893
5-amino-2-[cyclopropyl(methyl)amino]-N-ethyl-4-(methylamino)benzamide
CID 67978063
2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67957525
2-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 61213533
5-amino-2-(4-fluoropiperidin-1-yl)-6-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 67957969
5-amino-3-fluoro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666487
2-chloro-4-fluoro-5-[hydroxy(methyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 91153594
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825
4-N-methyl-4-N-(thiolan-3-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747275
methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
CID 82784822

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide (CID 67978803) is 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide is CNc1cc(N(C)C2CCSC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1N.
What is the InChIKey of 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is NRPRXUNCKSJPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4OS/c1-25-17-10-18(27(2)14-7-8-29-11-14)15(9-16(17)24)19(28)26-13-5-3-12(4-6-13)20(21,22)23/h9-10,12-14,25H,3-8,11,24H2,1-2H3,(H,26,28).
What are the key properties of 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 430.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 67978803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).