N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide

C17H21N3O2S3 — CID 9457650

IUPACN-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
SMILESCCSc1nnc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)s1
InChIInChI=1S/C17H21N3O2S3/c1-5-23-16-19-20-17(25-16)24-11(4)14(21)12-6-8-13(9-7-12)18-15(22)10(2)3/h6-11H,5H2,1-4H3,(H,18,22)/t11-/m0/s1
InChIKeyVBLNTCSDIAYSNC-NSHDSACASA-N
MW395.58 g/mol
LogP4.61
Rot. Bonds8

About N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide

N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide (PubChem CID 9457650) has the molecular formula C17H21N3O2S3 and a molecular weight of 395.58 g/mol. Its IUPAC name is N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
PubChem CID9457650
Molecular FormulaC17H21N3O2S3
Molecular Weight395.58 g/mol
Exact Mass395.08
IUPAC NameN-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
SMILESCCSc1nnc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)s1
InChIInChI=1S/C17H21N3O2S3/c1-5-23-16-19-20-17(25-16)24-11(4)14(21)12-6-8-13(9-7-12)18-15(22)10(2)3/h6-11H,5H2,1-4H3,(H,18,22)/t11-/m0/s1
InChIKeyVBLNTCSDIAYSNC-NSHDSACASA-N
XLogP4.61
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 51236859
(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799
2-methyl-N-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoyl]phenyl]propanamide
CID 17442157
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 78765240
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2661390
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7883460
N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7692278
(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557431
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide (CID 9457650) is N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide is CCSc1nnc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)s1.
What is the InChIKey of N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The InChIKey is VBLNTCSDIAYSNC-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O2S3/c1-5-23-16-19-20-17(25-16)24-11(4)14(21)12-6-8-13(9-7-12)18-15(22)10(2)3/h6-11H,5H2,1-4H3,(H,18,22)/t11-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide has a molecular weight of 395.58 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 9457650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).