N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide

C12H13F6N3OS — CID 4271203

IUPACN-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide
SMILESCC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6N3OS/c1-6(22)20-10(11(13,14)15,12(16,17)18)21-9-19-7-4-2-3-5-8(7)23-9/h2-5H2,1H3,(H,19,21)(H,20,22)
InChIKeyRZVFAFMCEYBBHK-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.39
Rot. Bonds3

About N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide

N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide (PubChem CID 4271203) has the molecular formula C12H13F6N3OS and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide
PubChem CID4271203
Molecular FormulaC12H13F6N3OS
Molecular Weight361.31 g/mol
Exact Mass361.07
IUPAC NameN-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide
SMILESCC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6N3OS/c1-6(22)20-10(11(13,14)15,12(16,17)18)21-9-19-7-4-2-3-5-8(7)23-9/h2-5H2,1H3,(H,19,21)(H,20,22)
InChIKeyRZVFAFMCEYBBHK-UHFFFAOYSA-N
XLogP3.39
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805203
methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
CID 171981839
2,2,3,3-tetrafluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 113250817
methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
CID 5092630
3,5-diacetamido-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)benzamide
CID 60572213
methyl N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)carbamate
CID 115571632
2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 116677453
4,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-2-carboxamide
CID 146080268
6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3H-pyridazine-3-carboxamide
CID 74659824
3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 63185449
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide?
The IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide (CID 4271203) is N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide is CC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide?
The InChIKey is RZVFAFMCEYBBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3OS/c1-6(22)20-10(11(13,14)15,12(16,17)18)21-9-19-7-4-2-3-5-8(7)23-9/h2-5H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide?
N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide has a molecular weight of 361.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide is sourced from PubChem (CID 4271203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).