(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C17H23N3O2S3 — CID 8852308

IUPAC(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(CSc2nnc(S[C@H](C)C(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C17H23N3O2S3/c1-11(14(21)18-17(2,3)4)24-16-20-19-15(25-16)23-10-12-6-8-13(22-5)9-7-12/h6-9,11H,10H2,1-5H3,(H,18,21)/t11-/m1/s1
InChIKeyQXBMHKQYEINNDZ-LLVKDONJSA-N
MW397.59 g/mol
LogP4.23
Rot. Bonds7

About (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8852308) has the molecular formula C17H23N3O2S3 and a molecular weight of 397.59 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8852308
Molecular FormulaC17H23N3O2S3
Molecular Weight397.59 g/mol
Exact Mass397.10
IUPAC Name(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(CSc2nnc(S[C@H](C)C(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C17H23N3O2S3/c1-11(14(21)18-17(2,3)4)24-16-20-19-15(25-16)23-10-12-6-8-13(22-5)9-7-12/h6-9,11H,10H2,1-5H3,(H,18,21)/t11-/m1/s1
InChIKeyQXBMHKQYEINNDZ-LLVKDONJSA-N
XLogP4.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
(2S)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557388
(2R)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557391
N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24584814
N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46622727
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8939856
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7898043
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17413151
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7820144
(2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41398608

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8852308) is (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccc(CSc2nnc(S[C@H](C)C(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is QXBMHKQYEINNDZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N3O2S3/c1-11(14(21)18-17(2,3)4)24-16-20-19-15(25-16)23-10-12-6-8-13(22-5)9-7-12/h6-9,11H,10H2,1-5H3,(H,18,21)/t11-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 397.59 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8852308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).