(2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C17H24N4O2S3 — CID 7883553

IUPAC(2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(SCC(N)=O)s1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O2S3/c1-9(25-16-21-20-15(26-16)24-8-13(18)22)14(23)19-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H2,18,22)(H,19,23)/t9-,10?,11?,12?,17?/m0/s1
InChIKeyGLDVURRIARHEGO-DPTRXVFKSA-N
MW412.61 g/mol
LogP2.68
Rot. Bonds7

About (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7883553) has the molecular formula C17H24N4O2S3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7883553
Molecular FormulaC17H24N4O2S3
Molecular Weight412.61 g/mol
Exact Mass412.11
IUPAC Name(2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(SCC(N)=O)s1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O2S3/c1-9(25-16-21-20-15(26-16)24-8-13(18)22)14(23)19-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H2,18,22)(H,19,23)/t9-,10?,11?,12?,17?/m0/s1
InChIKeyGLDVURRIARHEGO-DPTRXVFKSA-N
XLogP2.68
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(1-adamantyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51141774
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cycloheptylpropanamide
CID 43015197
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7883538
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 24573840
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 9375766
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7883460
N-(1-adamantyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1301353
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7883564
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 20896472
(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
CID 7756895
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17413151
(2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7883426

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7883553) is (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(SCC(N)=O)s1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is GLDVURRIARHEGO-DPTRXVFKSA-N. The full InChI is InChI=1S/C17H24N4O2S3/c1-9(25-16-21-20-15(26-16)24-8-13(18)22)14(23)19-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H2,18,22)(H,19,23)/t9-,10?,11?,12?,17?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 412.61 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7883553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).