N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

C24H23F2N7O3S2 — CID 118285006

IUPACN-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(NS(=O)(=O)C2CN(CC(F)F)C2)c1
InChIInChI=1S/C24H23F2N7O3S2/c1-14-22(24(37-31-14)30-21-10-27-18-7-2-3-8-19(18)29-21)23(34)28-15-5-4-6-16(9-15)32-38(35,36)17-11-33(12-17)13-20(25)26/h2-10,17,20,32H,11-13H2,1H3,(H,28,34)(H,29,30)
InChIKeySORMODOKMNCDMH-UHFFFAOYSA-N
MW559.62 g/mol
LogP4.08
Rot. Bonds9

About N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide

N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (PubChem CID 118285006) has the molecular formula C24H23F2N7O3S2 and a molecular weight of 559.62 g/mol. Its IUPAC name is N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
PubChem CID118285006
Molecular FormulaC24H23F2N7O3S2
Molecular Weight559.62 g/mol
Exact Mass559.13
IUPAC NameN-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(NS(=O)(=O)C2CN(CC(F)F)C2)c1
InChIInChI=1S/C24H23F2N7O3S2/c1-14-22(24(37-31-14)30-21-10-27-18-7-2-3-8-19(18)29-21)23(34)28-15-5-4-6-16(9-15)32-38(35,36)17-11-33(12-17)13-20(25)26/h2-10,17,20,32H,11-13H2,1H3,(H,28,34)(H,29,30)
InChIKeySORMODOKMNCDMH-UHFFFAOYSA-N
XLogP4.08
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[1-(2-fluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118278957
3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide
CID 144895106
N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284889
methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278653
N-(4-carbamoyl-3-fluorophenyl)-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284895
3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284736
4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid
CID 118279033
N-[3-(3-methoxypropylcarbamoyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284875
propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 144895112
N-[6-(2,4-difluorophenoxy)-3-pyridinyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 90317760
3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129059832
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284929

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide (CID 118285006) is N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1cccc(NS(=O)(=O)C2CN(CC(F)F)C2)c1.
What is the InChIKey of N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is SORMODOKMNCDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O3S2/c1-14-22(24(37-31-14)30-21-10-27-18-7-2-3-8-19(18)29-21)23(34)28-15-5-4-6-16(9-15)32-38(35,36)17-11-33(12-17)13-20(25)26/h2-10,17,20,32H,11-13H2,1H3,(H,28,34)(H,29,30).
What are the key properties of N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide?
N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118285006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).