4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide

C17H15F3N4O3S2 — CID 90602376

IUPAC4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(CC1CCCO1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C17H15F3N4O3S2/c1-9-14(29-23-22-9)15(25)24(8-11-3-2-6-26-11)16-21-12-5-4-10(7-13(12)28-16)27-17(18,19)20/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyDMPRDZIXJOLUIB-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.18
Rot. Bonds5

About 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide

4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide (PubChem CID 90602376) has the molecular formula C17H15F3N4O3S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide
PubChem CID90602376
Molecular FormulaC17H15F3N4O3S2
Molecular Weight444.46 g/mol
Exact Mass444.05
IUPAC Name4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(CC1CCCO1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C17H15F3N4O3S2/c1-9-14(29-23-22-9)15(25)24(8-11-3-2-6-26-11)16-21-12-5-4-10(7-13(12)28-16)27-17(18,19)20/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyDMPRDZIXJOLUIB-UHFFFAOYSA-N
XLogP4.18
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602369
2-(2-fluorophenoxy)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602363
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8719354
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 8718542
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43990137
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879701
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 40967638
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 51044802
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7830890
4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8703077
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589900

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide (CID 90602376) is 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide is Cc1nnsc1C(=O)N(CC1CCCO1)c1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide?
The InChIKey is DMPRDZIXJOLUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S2/c1-9-14(29-23-22-9)15(25)24(8-11-3-2-6-26-11)16-21-12-5-4-10(7-13(12)28-16)27-17(18,19)20/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide?
4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 90602376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).