N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide

C20H23F3N4O3S — CID 122625097

IUPACN-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide
SMILESNCN(C(=O)C1CCCC1)C1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CCC1
InChIInChI=1S/C20H23F3N4O3S/c21-20(22,23)30-13-6-7-14-15(10-13)31-18(25-14)26-17(29)19(8-3-9-19)27(11-24)16(28)12-4-1-2-5-12/h6-7,10,12H,1-5,8-9,11,24H2,(H,25,26,29)
InChIKeyVPUSHDYLRIJXAX-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.99
Rot. Bonds6

About N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide

N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide (PubChem CID 122625097) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide
PubChem CID122625097
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC NameN-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide
SMILESNCN(C(=O)C1CCCC1)C1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CCC1
InChIInChI=1S/C20H23F3N4O3S/c21-20(22,23)30-13-6-7-14-15(10-13)31-18(25-14)26-17(29)19(8-3-9-19)27(11-24)16(28)12-4-1-2-5-12/h6-7,10,12H,1-5,8-9,11,24H2,(H,25,26,29)
InChIKeyVPUSHDYLRIJXAX-UHFFFAOYSA-N
XLogP3.99
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 148519618
(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120784969
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-pyrrolidin-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119696765
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
1-cyclopentyl-5-oxo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 167895842
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 40646581
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794

Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide?
The IUPAC name of N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide (CID 122625097) is N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide.
What is the SMILES notation for N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide?
The canonical SMILES for N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide is NCN(C(=O)C1CCCC1)C1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CCC1.
What is the InChIKey of N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide?
The InChIKey is VPUSHDYLRIJXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c21-20(22,23)30-13-6-7-14-15(10-13)31-18(25-14)26-17(29)19(8-3-9-19)27(11-24)16(28)12-4-1-2-5-12/h6-7,10,12H,1-5,8-9,11,24H2,(H,25,26,29).
What are the key properties of N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide?
N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide has a molecular weight of 456.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide is sourced from PubChem (CID 122625097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).