2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

C17H20F2N4O3S — CID 122093363

IUPAC2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3nc(C(F)F)sc3c2)C1
InChIInChI=1S/C17H20F2N4O3S/c1-2-23(8-14(24)25)11-5-10(6-11)21-17(26)20-9-3-4-12-13(7-9)27-16(22-12)15(18)19/h3-4,7,10-11,15H,2,5-6,8H2,1H3,(H,24,25)(H2,20,21,26)
InChIKeyGJBBVCVMVGJFLW-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.29
Rot. Bonds7

About 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122093363) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122093363
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3nc(C(F)F)sc3c2)C1
InChIInChI=1S/C17H20F2N4O3S/c1-2-23(8-14(24)25)11-5-10(6-11)21-17(26)20-9-3-4-12-13(7-9)27-16(22-12)15(18)19/h3-4,7,10-11,15H,2,5-6,8H2,1H3,(H,24,25)(H2,20,21,26)
InChIKeyGJBBVCVMVGJFLW-UHFFFAOYSA-N
XLogP3.29
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075721
2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122094518
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[ethyl-[3-[(2-methyl-1-oxoisoquinolin-7-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122093141
2-[ethyl-[3-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122090122
2-[ethyl-[3-(thieno[3,2-d][1,3]thiazol-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122084973
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416
2-[[3-[3-(1,3-benzothiazol-2-yl)butan-2-ylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042335
2-[ethyl-[3-[(2-methoxycarbonyl-1-benzofuran-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076318
2-[[3-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075351

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122093363) is 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2ccc3nc(C(F)F)sc3c2)C1.
What is the InChIKey of 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is GJBBVCVMVGJFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-2-23(8-14(24)25)11-5-10(6-11)21-17(26)20-9-3-4-12-13(7-9)27-16(22-12)15(18)19/h3-4,7,10-11,15H,2,5-6,8H2,1H3,(H,24,25)(H2,20,21,26).
What are the key properties of 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 398.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122093363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).