N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide

C16H16N4O3S3 — CID 5003490

IUPACN-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc2nc(SCCC3OCCCO3)sc2c1)c1csnn1
InChIInChI=1S/C16H16N4O3S3/c21-15(12-9-25-20-19-12)17-10-2-3-11-13(8-10)26-16(18-11)24-7-4-14-22-5-1-6-23-14/h2-3,8-9,14H,1,4-7H2,(H,17,21)
InChIKeyHOYHDTJWDBBCIU-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.65
Rot. Bonds6

About N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide

N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide (PubChem CID 5003490) has the molecular formula C16H16N4O3S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
PubChem CID5003490
Molecular FormulaC16H16N4O3S3
Molecular Weight408.53 g/mol
Exact Mass408.04
IUPAC NameN-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc2nc(SCCC3OCCCO3)sc2c1)c1csnn1
InChIInChI=1S/C16H16N4O3S3/c21-15(12-9-25-20-19-12)17-10-2-3-11-13(8-10)26-16(18-11)24-7-4-14-22-5-1-6-23-14/h2-3,8-9,14H,1,4-7H2,(H,17,21)
InChIKeyHOYHDTJWDBBCIU-UHFFFAOYSA-N
XLogP3.65
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-diacetamido-N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 3858800
N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 4584857
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 3435657
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide
CID 3868979
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 3505402
2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1238917
1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 41017476
N-(2H-benzotriazol-5-yl)thiadiazole-4-carboxamide
CID 71918391
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1253902

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide?
The IUPAC name of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide (CID 5003490) is N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide is O=C(Nc1ccc2nc(SCCC3OCCCO3)sc2c1)c1csnn1.
What is the InChIKey of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide?
The InChIKey is HOYHDTJWDBBCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S3/c21-15(12-9-25-20-19-12)17-10-2-3-11-13(8-10)26-16(18-11)24-7-4-14-22-5-1-6-23-14/h2-3,8-9,14H,1,4-7H2,(H,17,21).
What are the key properties of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide?
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide is sourced from PubChem (CID 5003490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).