2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide

C18H22F2N4O3S2 — CID 145226426

IUPAC2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(N)n1)c1cc(F)c(CN2C(C)CCCS2(=O)=O)cc1F
InChIInChI=1S/C18H22F2N4O3S2/c1-10-4-3-5-29(26,27)24(10)8-12-6-15(20)13(7-14(12)19)11(2)22-17(25)16-9-28-18(21)23-16/h6-7,9-11H,3-5,8H2,1-2H3,(H2,21,23)(H,22,25)
InChIKeyNFAVGNRCOALPJQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.81
Rot. Bonds5

About 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide

2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 145226426) has the molecular formula C18H22F2N4O3S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID145226426
Molecular FormulaC18H22F2N4O3S2
Molecular Weight444.53 g/mol
Exact Mass444.11
IUPAC Name2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(N)n1)c1cc(F)c(CN2C(C)CCCS2(=O)=O)cc1F
InChIInChI=1S/C18H22F2N4O3S2/c1-10-4-3-5-29(26,27)24(10)8-12-6-15(20)13(7-14(12)19)11(2)22-17(25)16-9-28-18(21)23-16/h6-7,9-11H,3-5,8H2,1-2H3,(H2,21,23)(H,22,25)
InChIKeyNFAVGNRCOALPJQ-UHFFFAOYSA-N
XLogP2.81
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 145226426) is 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(N)n1)c1cc(F)c(CN2C(C)CCCS2(=O)=O)cc1F.
What is the InChIKey of 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NFAVGNRCOALPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3S2/c1-10-4-3-5-29(26,27)24(10)8-12-6-15(20)13(7-14(12)19)11(2)22-17(25)16-9-28-18(21)23-16/h6-7,9-11H,3-5,8H2,1-2H3,(H2,21,23)(H,22,25).
What are the key properties of 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide?
2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxothiazinan-2-yl)methyl]phenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145226426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).