N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C22H30N4OS2 — CID 23959456

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(Nc2nnc(SCC(=O)NC(C)C3CC4CCC3C4)s2)cc1
InChIInChI=1S/C22H30N4OS2/c1-13(2)16-6-8-18(9-7-16)24-21-25-26-22(29-21)28-12-20(27)23-14(3)19-11-15-4-5-17(19)10-15/h6-9,13-15,17,19H,4-5,10-12H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyZSCAEPQOEKBIDZ-UHFFFAOYSA-N
MW430.64 g/mol
LogP5.44
Rot. Bonds8

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23959456) has the molecular formula C22H30N4OS2 and a molecular weight of 430.64 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID23959456
Molecular FormulaC22H30N4OS2
Molecular Weight430.64 g/mol
Exact Mass430.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(Nc2nnc(SCC(=O)NC(C)C3CC4CCC3C4)s2)cc1
InChIInChI=1S/C22H30N4OS2/c1-13(2)16-6-8-18(9-7-16)24-21-25-26-22(29-21)28-12-20(27)23-14(3)19-11-15-4-5-17(19)10-15/h6-9,13-15,17,19H,4-5,10-12H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyZSCAEPQOEKBIDZ-UHFFFAOYSA-N
XLogP5.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 98288312
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 98283730
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43028981
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 45354203
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55317585
1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754356
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 129375120
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
CID 98287953
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911504
N,N-dimethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911338
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23959456) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)c1ccc(Nc2nnc(SCC(=O)NC(C)C3CC4CCC3C4)s2)cc1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ZSCAEPQOEKBIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS2/c1-13(2)16-6-8-18(9-7-16)24-21-25-26-22(29-21)28-12-20(27)23-14(3)19-11-15-4-5-17(19)10-15/h6-9,13-15,17,19H,4-5,10-12H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 430.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23959456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).