(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide

C18H25N3O2S — CID 95083634

IUPAC(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2c(C)nn(C(C)C)c2C)cc1
InChIInChI=1S/C18H25N3O2S/c1-11(2)21-13(4)17(12(3)20-21)19-18(22)14(5)24-16-9-7-15(23-6)8-10-16/h7-11,14H,1-6H3,(H,19,22)/t14-/m0/s1
InChIKeyARMKEQPNWAZKMS-AWEZNQCLSA-N
MW347.48 g/mol
LogP4.21
Rot. Bonds6

About (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide

(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 95083634) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID95083634
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2c(C)nn(C(C)C)c2C)cc1
InChIInChI=1S/C18H25N3O2S/c1-11(2)21-13(4)17(12(3)20-21)19-18(22)14(5)24-16-9-7-15(23-6)8-10-16/h7-11,14H,1-6H3,(H,19,22)/t14-/m0/s1
InChIKeyARMKEQPNWAZKMS-AWEZNQCLSA-N
XLogP4.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,6-diethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28631658
(2R)-2-naphthalen-2-ylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8883520
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
(2R)-2-(4-chlorophenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8647899
(2R)-2-(4-methoxyphenyl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 26028746
(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119238130
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 47265591
N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43906041
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8743033
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide (CID 95083634) is (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@@H](C)C(=O)Nc2c(C)nn(C(C)C)c2C)cc1.
What is the InChIKey of (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is ARMKEQPNWAZKMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-11(2)21-13(4)17(12(3)20-21)19-18(22)14(5)24-16-9-7-15(23-6)8-10-16/h7-11,14H,1-6H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide?
(2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 347.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 95083634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).