N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate

C14H15F3N3O3S- — CID 150888389

IUPACN-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)NCCN(C(=O)[O-])c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C14H16F3N3O3S/c1-8(2)18-5-6-20(13(21)22)12-19-10-4-3-9(7-11(10)24-12)23-14(15,16)17/h3-4,7-8,18H,5-6H2,1-2H3,(H,21,22)/p-1
InChIKeyKXMSOZHAIAVPSK-UHFFFAOYSA-M
MW362.35 g/mol
LogP2.34
Rot. Bonds6

About N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate

N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate (PubChem CID 150888389) has the molecular formula C14H15F3N3O3S- and a molecular weight of 362.35 g/mol. Its IUPAC name is N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound NameN-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
PubChem CID150888389
Molecular FormulaC14H15F3N3O3S-
Molecular Weight362.35 g/mol
Exact Mass362.08
IUPAC NameN-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)NCCN(C(=O)[O-])c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C14H16F3N3O3S/c1-8(2)18-5-6-20(13(21)22)12-19-10-4-3-9(7-11(10)24-12)23-14(15,16)17/h3-4,7-8,18H,5-6H2,1-2H3,(H,21,22)/p-1
InChIKeyKXMSOZHAIAVPSK-UHFFFAOYSA-M
XLogP2.34
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-ethyl-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602655
methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 90602411
2-acetamido-2-amino-N-propan-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 145148912
N-[2-(dimethylamino)ethyl]-1-propan-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 90602465
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 90602387
N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 90602507
N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602428
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837
3-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602642
N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90602511
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161

Frequently Asked Questions

What is the IUPAC name of N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate (CID 150888389) is N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate is CC(C)NCCN(C(=O)[O-])c1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is KXMSOZHAIAVPSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F3N3O3S/c1-8(2)18-5-6-20(13(21)22)12-19-10-4-3-9(7-11(10)24-12)23-14(15,16)17/h3-4,7-8,18H,5-6H2,1-2H3,(H,21,22)/p-1.
What are the key properties of N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate?
N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 362.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(propan-2-ylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 150888389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).