N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C26H28FN5O4S2 — CID 134183570

IUPACN-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCNC1=C(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(Cc3scnc3C)c2=O)C=CC=CC1
InChIInChI=1S/C26H28FN5O4S2/c1-17-23(37-16-29-17)14-31-22-9-8-19(38(35,36)30-26(15-27)10-11-26)12-20(22)24(33)32(25(31)34)13-18-6-4-3-5-7-21(18)28-2/h3-6,8-9,12,16,28,30H,7,10-11,13-15H2,1-2H3
InChIKeyCYTHSHQRYLSKAY-UHFFFAOYSA-N
MW557.67 g/mol
LogP2.75
Rot. Bonds9

About N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 134183570) has the molecular formula C26H28FN5O4S2 and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID134183570
Molecular FormulaC26H28FN5O4S2
Molecular Weight557.67 g/mol
Exact Mass557.16
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCNC1=C(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(Cc3scnc3C)c2=O)C=CC=CC1
InChIInChI=1S/C26H28FN5O4S2/c1-17-23(37-16-29-17)14-31-22-9-8-19(38(35,36)30-26(15-27)10-11-26)12-20(22)24(33)32(25(31)34)13-18-6-4-3-5-7-21(18)28-2/h3-6,8-9,12,16,28,30H,7,10-11,13-15H2,1-2H3
InChIKeyCYTHSHQRYLSKAY-UHFFFAOYSA-N
XLogP2.75
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 134183570) is N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is CNC1=C(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(Cc3scnc3C)c2=O)C=CC=CC1.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is CYTHSHQRYLSKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S2/c1-17-23(37-16-29-17)14-31-22-9-8-19(38(35,36)30-26(15-27)10-11-26)12-20(22)24(33)32(25(31)34)13-18-6-4-3-5-7-21(18)28-2/h3-6,8-9,12,16,28,30H,7,10-11,13-15H2,1-2H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 557.67 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]-3-[[2-(methylamino)cyclohepta-1,4,6-trien-1-yl]methyl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 134183570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).