N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

C23H26N4O4S2 — CID 18561101

IUPACN-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N4O4S2/c28-19(24-16-1-2-17-18(8-16)31-4-3-30-17)12-32-22-27-26-21(33-22)25-20(29)23-9-13-5-14(10-23)7-15(6-13)11-23/h1-2,8,13-15H,3-7,9-12H2,(H,24,28)(H,25,26,29)
InChIKeyHEEYQEAQWFXJPO-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.20
Rot. Bonds6

About N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (PubChem CID 18561101) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
PubChem CID18561101
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N4O4S2/c28-19(24-16-1-2-17-18(8-16)31-4-3-30-17)12-32-22-27-26-21(33-22)25-20(29)23-9-13-5-14(10-23)7-15(6-13)11-23/h1-2,8,13-15H,3-7,9-12H2,(H,24,28)(H,25,26,29)
InChIKeyHEEYQEAQWFXJPO-UHFFFAOYSA-N
XLogP4.20
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 42448441
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 3220514
5-bromo-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 18561145
4-bromo-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832968
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 18561132
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448243
4-butoxy-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833017
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 44956601
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639601

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (CID 18561101) is N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is HEEYQEAQWFXJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c28-19(24-16-1-2-17-18(8-16)31-4-3-30-17)12-32-22-27-26-21(33-22)25-20(29)23-9-13-5-14(10-23)7-15(6-13)11-23/h1-2,8,13-15H,3-7,9-12H2,(H,24,28)(H,25,26,29).
What are the key properties of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 18561101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).