2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide

C20H31N3OS — CID 125163348

IUPAC2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
SMILESCc1nn(C)c(C)c1[C@H](C)NC(=O)CSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31N3OS/c1-12(19-13(2)22-23(4)14(19)3)21-18(24)11-25-20-8-15-5-16(9-20)7-17(6-15)10-20/h12,15-17H,5-11H2,1-4H3,(H,21,24)/t12-,15?,16?,17?,20?/m0/s1
InChIKeyTWCUJVHGJZXFBO-PFXAWQMLSA-N
MW361.56 g/mol
LogP3.92
Rot. Bonds5

About 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide

2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide (PubChem CID 125163348) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
PubChem CID125163348
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
SMILESCc1nn(C)c(C)c1[C@H](C)NC(=O)CSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31N3OS/c1-12(19-13(2)22-23(4)14(19)3)21-18(24)11-25-20-8-15-5-16(9-20)7-17(6-15)10-20/h12,15-17H,5-11H2,1-4H3,(H,21,24)/t12-,15?,16?,17?,20?/m0/s1
InChIKeyTWCUJVHGJZXFBO-PFXAWQMLSA-N
XLogP3.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(1-adamantyl)ethyl]-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95032727
2-(1-adamantylsulfanyl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8513527
2-(1-methylpiperidin-4-yl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 166224937
2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8513727
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 45212497
(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218230
N-[(2,2-dimethylcyclopropyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 113348518
(1S)-2,2-dichloro-1-methyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 95623237
2-(1-adamantylsulfanyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 8513505
2-(3-fluorophenyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 95588665
1-cyclohexyl-1-(cyclopropylmethyl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 95293835
2-(3-methoxyphenyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 95588667

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide (CID 125163348) is 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide is Cc1nn(C)c(C)c1[C@H](C)NC(=O)CSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is TWCUJVHGJZXFBO-PFXAWQMLSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-12(19-13(2)22-23(4)14(19)3)21-18(24)11-25-20-8-15-5-16(9-20)7-17(6-15)10-20/h12,15-17H,5-11H2,1-4H3,(H,21,24)/t12-,15?,16?,17?,20?/m0/s1.
What are the key properties of 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 361.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 125163348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).