N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide

C16H14F2N4O3S — CID 90513859

IUPACN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
SMILESNC(=O)Cc1csc(NC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C16H14F2N4O3S/c17-11-2-1-8(3-12(11)18)15(25)22-5-9(6-22)14(24)21-16-20-10(7-26-16)4-13(19)23/h1-3,7,9H,4-6H2,(H2,19,23)(H,20,21,24)
InChIKeyLJOUYBSRSRZUGY-UHFFFAOYSA-N
MW380.38 g/mol
LogP1.16
Rot. Bonds5

About N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide

N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide (PubChem CID 90513859) has the molecular formula C16H14F2N4O3S and a molecular weight of 380.38 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
PubChem CID90513859
Molecular FormulaC16H14F2N4O3S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC NameN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
SMILESNC(=O)Cc1csc(NC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C16H14F2N4O3S/c17-11-2-1-8(3-12(11)18)15(25)22-5-9(6-22)14(24)21-16-20-10(7-26-16)4-13(19)23/h1-3,7,9H,4-6H2,(H2,19,23)(H,20,21,24)
InChIKeyLJOUYBSRSRZUGY-UHFFFAOYSA-N
XLogP1.16
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 40792019
1-(3,4-difluorobenzoyl)-N-(4-fluorophenyl)azetidine-3-carboxamide
CID 90513686
1-(3,4-difluorobenzoyl)-N-(2,5-difluorophenyl)azetidine-3-carboxamide
CID 90513727
N-(5-chloro-2-methylphenyl)-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
CID 90513744
1-(3,4-difluorobenzoyl)-N-(4-ethylphenyl)azetidine-3-carboxamide
CID 90513680
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
CID 90513742
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 43140302
1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90513773
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 33391273
N-(2,3-dichlorophenyl)-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
CID 90513721
1-(3,4-difluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]azetidine-3-carboxamide
CID 95369155
1-(1,3-benzodioxole-5-carbonyl)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]azetidine-3-carboxamide
CID 71785385

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide (CID 90513859) is N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide is NC(=O)Cc1csc(NC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)n1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide?
The InChIKey is LJOUYBSRSRZUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O3S/c17-11-2-1-8(3-12(11)18)15(25)22-5-9(6-22)14(24)21-16-20-10(7-26-16)4-13(19)23/h1-3,7,9H,4-6H2,(H2,19,23)(H,20,21,24).
What are the key properties of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide?
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide is sourced from PubChem (CID 90513859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).