N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide

C25H31F2N5O2S — CID 123478734

IUPACN-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N(/C=N/[H])C1CCN(c2cc(F)c(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2F)CC1
InChIInChI=1S/C25H31F2N5O2S/c1-18-7-8-25(19-5-3-2-4-6-19)35(33,34)32(18)15-20-13-23(27)24(14-22(20)26)30-11-9-21(10-12-30)31(16-28)17-29/h2-6,13-14,16-18,21,25,28-29H,7-12,15H2,1H3/b28-16+,29-17+
InChIKeyJUCDYIJWSVCFPS-LPHFKDDMSA-N
MW503.62 g/mol
LogP4.51
Rot. Bonds7

About N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide

N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide (PubChem CID 123478734) has the molecular formula C25H31F2N5O2S and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide.

Molecular Properties

Compound NameN-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide
PubChem CID123478734
Molecular FormulaC25H31F2N5O2S
Molecular Weight503.62 g/mol
Exact Mass503.22
IUPAC NameN-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N(/C=N/[H])C1CCN(c2cc(F)c(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2F)CC1
InChIInChI=1S/C25H31F2N5O2S/c1-18-7-8-25(19-5-3-2-4-6-19)35(33,34)32(18)15-20-13-23(27)24(14-22(20)26)30-11-9-21(10-12-30)31(16-28)17-29/h2-6,13-14,16-18,21,25,28-29H,7-12,15H2,1H3/b28-16+,29-17+
InChIKeyJUCDYIJWSVCFPS-LPHFKDDMSA-N
XLogP4.51
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride
CID 135325905
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
CID 118223028
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
CID 145227045
5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one
CID 121414917
tert-butyl 2-diazo-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
CID 137102014
2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155
2-[[2-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223095
(3S,6R)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-3-ethyl-6-phenylthiazinane 1,1-dioxide
CID 91824144
[(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
CID 118223168
methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223039

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide?
The IUPAC name of N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide (CID 123478734) is N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide.
What is the SMILES notation for N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide?
The canonical SMILES for N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide is [H]/N=C/N(/C=N/[H])C1CCN(c2cc(F)c(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2F)CC1.
What is the InChIKey of N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide?
The InChIKey is JUCDYIJWSVCFPS-LPHFKDDMSA-N. The full InChI is InChI=1S/C25H31F2N5O2S/c1-18-7-8-25(19-5-3-2-4-6-19)35(33,34)32(18)15-20-13-23(27)24(14-22(20)26)30-11-9-21(10-12-30)31(16-28)17-29/h2-6,13-14,16-18,21,25,28-29H,7-12,15H2,1H3/b28-16+,29-17+.
What are the key properties of N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide?
N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide has a molecular weight of 503.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-4-yl]-N-methanimidoylmethanimidamide is sourced from PubChem (CID 123478734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).