N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide

C24H25F2N3O3S — CID 118232718

IUPACN-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(=O)NCC#N)CC2)cc1F
InChIInChI=1S/C24H25F2N3O3S/c1-16-7-8-22(17-5-3-2-4-6-17)33(31,32)29(16)15-18-13-21(26)19(14-20(18)25)24(9-10-24)23(30)28-12-11-27/h2-6,13-14,16,22H,7-10,12,15H2,1H3,(H,28,30)/t16-,22+/m0/s1
InChIKeyITXTUVHTIGFXFQ-KSFYIVLOSA-N
MW473.55 g/mol
LogP3.69
Rot. Bonds6

About N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide

N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 118232718) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
PubChem CID118232718
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC NameN-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(=O)NCC#N)CC2)cc1F
InChIInChI=1S/C24H25F2N3O3S/c1-16-7-8-22(17-5-3-2-4-6-17)33(31,32)29(16)15-18-13-21(26)19(14-20(18)25)24(9-10-24)23(30)28-12-11-27/h2-6,13-14,16,22H,7-10,12,15H2,1H3,(H,28,30)/t16-,22+/m0/s1
InChIKeyITXTUVHTIGFXFQ-KSFYIVLOSA-N
XLogP3.69
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide (CID 118232718) is N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(=O)NCC#N)CC2)cc1F.
What is the InChIKey of N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is ITXTUVHTIGFXFQ-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c1-16-7-8-22(17-5-3-2-4-6-17)33(31,32)29(16)15-18-13-21(26)19(14-20(18)25)24(9-10-24)23(30)28-12-11-27/h2-6,13-14,16,22H,7-10,12,15H2,1H3,(H,28,30)/t16-,22+/m0/s1.
What are the key properties of N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118232718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).