2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine

C14H14F2N4S — CID 122158133

IUPAC2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine
SMILESCc1c(CNc2ccc3nc(C(F)F)sc3c2)cnn1C
InChIInChI=1S/C14H14F2N4S/c1-8-9(7-18-20(8)2)6-17-10-3-4-11-12(5-10)21-14(19-11)13(15)16/h3-5,7,13,17H,6H2,1-2H3
InChIKeyPYEPUBCEQAPPGJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.89
Rot. Bonds4

About 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine

2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 122158133) has the molecular formula C14H14F2N4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine
PubChem CID122158133
Molecular FormulaC14H14F2N4S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine
SMILESCc1c(CNc2ccc3nc(C(F)F)sc3c2)cnn1C
InChIInChI=1S/C14H14F2N4S/c1-8-9(7-18-20(8)2)6-17-10-3-4-11-12(5-10)21-14(19-11)13(15)16/h3-5,7,13,17H,6H2,1-2H3
InChIKeyPYEPUBCEQAPPGJ-UHFFFAOYSA-N
XLogP3.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-pyrazol-4-yl)-1,3-benzothiazole
CID 45077572
(E)-2-(1,3-benzothiazol-2-yl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6089311
2-Methyl-N-4-pyridinyl-6-benzothiazolamine
CID 2235649
2-(3-Methyl-1H-pyrazol-4-yl)benzo[d]thiazole
CID 45076993
US8754233, 2-(5-Amino-1H-pyrazol-4-yl)-benzothiazol-6-ylamine
CID 66768232
4-(1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazol-3-amine
CID 2807682
[4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-yl]methanamine
CID 66768307
(E)-N-(1,3-benzothiazol-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568540
2-[1-[[3-(Trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1,3-benzothiazole
CID 101484934
2-(1-Methylpyrazol-3-yl)-1,3-benzothiazole
CID 2740137
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 75447132
(2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine
CID 97229652

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine (CID 122158133) is 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine is Cc1c(CNc2ccc3nc(C(F)F)sc3c2)cnn1C.
What is the InChIKey of 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is PYEPUBCEQAPPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4S/c1-8-9(7-18-20(8)2)6-17-10-3-4-11-12(5-10)21-14(19-11)13(15)16/h3-5,7,13,17H,6H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine?
2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 308.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 122158133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).