1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C16H16F3N3O3S — CID 148519618

IUPAC1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCCCC(=O)NC1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC1
InChIInChI=1S/C16H16F3N3O3S/c1-2-3-12(23)22-15(6-7-15)13(24)21-14-20-10-5-4-9(8-11(10)26-14)25-16(17,18)19/h4-5,8H,2-3,6-7H2,1H3,(H,22,23)(H,20,21,24)
InChIKeyMODKGQRKGSMADI-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.58
Rot. Bonds6

About 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 148519618) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID148519618
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCCCC(=O)NC1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC1
InChIInChI=1S/C16H16F3N3O3S/c1-2-3-12(23)22-15(6-7-15)13(24)21-14-20-10-5-4-9(8-11(10)26-14)25-16(17,18)19/h4-5,8H,2-3,6-7H2,1H3,(H,22,23)(H,20,21,24)
InChIKeyMODKGQRKGSMADI-UHFFFAOYSA-N
XLogP3.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 155760957
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide
CID 122625097
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
2-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 42958187
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905

Frequently Asked Questions

What is the IUPAC name of 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 148519618) is 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is CCCC(=O)NC1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC1.
What is the InChIKey of 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is MODKGQRKGSMADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-2-3-12(23)22-15(6-7-15)13(24)21-14-20-10-5-4-9(8-11(10)26-14)25-16(17,18)19/h4-5,8H,2-3,6-7H2,1H3,(H,22,23)(H,20,21,24).
What are the key properties of 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 387.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 148519618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).