(2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C20H33N3OS — CID 163664010

IUPAC(2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCSc1ccc(NC(=O)C2CC(C)CC[C@H]2C(C)C)c(NCCN)c1
InChIInChI=1S/C20H33N3OS/c1-13(2)16-7-5-14(3)11-17(16)20(24)23-18-8-6-15(25-4)12-19(18)22-10-9-21/h6,8,12-14,16-17,22H,5,7,9-11,21H2,1-4H3,(H,23,24)/t14?,16-,17?/m0/s1
InChIKeyIWUQTRBCDXVNIN-WIHSUSGWSA-N
MW363.57 g/mol
LogP4.43
Rot. Bonds7

About (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 163664010) has the molecular formula C20H33N3OS and a molecular weight of 363.57 g/mol. Its IUPAC name is (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID163664010
Molecular FormulaC20H33N3OS
Molecular Weight363.57 g/mol
Exact Mass363.23
IUPAC Name(2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCSc1ccc(NC(=O)C2CC(C)CC[C@H]2C(C)C)c(NCCN)c1
InChIInChI=1S/C20H33N3OS/c1-13(2)16-7-5-14(3)11-17(16)20(24)23-18-8-6-15(25-4)12-19(18)22-10-9-21/h6,8,12-14,16-17,22H,5,7,9-11,21H2,1-4H3,(H,23,24)/t14?,16-,17?/m0/s1
InChIKeyIWUQTRBCDXVNIN-WIHSUSGWSA-N
XLogP4.43
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide
CID 74931650
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
N-(4-acetylphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079948
methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
CID 69229253
tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate
CID 143809581
N-(6-aminohexyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 140775988
N-[2-[(2-aminoacetyl)amino]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 140775965
N-[4-(4-amino-4-oxobutyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 53345814
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
trans-(1R,5R)-5-methyl-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 67477177
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
trans-(1R,5R)-N-(1,3-dioxoisoindol-4-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477201

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 163664010) is (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CSc1ccc(NC(=O)C2CC(C)CC[C@H]2C(C)C)c(NCCN)c1.
What is the InChIKey of (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is IWUQTRBCDXVNIN-WIHSUSGWSA-N. The full InChI is InChI=1S/C20H33N3OS/c1-13(2)16-7-5-14(3)11-17(16)20(24)23-18-8-6-15(25-4)12-19(18)22-10-9-21/h6,8,12-14,16-17,22H,5,7,9-11,21H2,1-4H3,(H,23,24)/t14?,16-,17?/m0/s1.
What are the key properties of (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 363.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 163664010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).