N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C12H13F3N4S2 — CID 133492419

IUPACN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(Cc1nc2c(s1)CCCC2)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H13F3N4S2/c1-19(11-18-17-10(21-11)12(13,14)15)6-9-16-7-4-2-3-5-8(7)20-9/h2-6H2,1H3
InChIKeyRKXKZISWKIAKKT-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.53
Rot. Bonds3

About N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133492419) has the molecular formula C12H13F3N4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133492419
Molecular FormulaC12H13F3N4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC NameN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(Cc1nc2c(s1)CCCC2)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H13F3N4S2/c1-19(11-18-17-10(21-11)12(13,14)15)6-9-16-7-4-2-3-5-8(7)20-9/h2-6H2,1H3
InChIKeyRKXKZISWKIAKKT-UHFFFAOYSA-N
XLogP3.53
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153736
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
2-ethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 58541380
(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
CID 119884776
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873
4-chloro-2-methyl-5-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]pyridazin-3-one
CID 71981385
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-2-amine
CID 82114962
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 83390528
2-propyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 130511936
1-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884799
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 71981090
(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 96787601

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 133492419) is N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CN(Cc1nc2c(s1)CCCC2)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is RKXKZISWKIAKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S2/c1-19(11-18-17-10(21-11)12(13,14)15)6-9-16-7-4-2-3-5-8(7)20-9/h2-6H2,1H3.
What are the key properties of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 334.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133492419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).