N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C16H11F2N3O2S2 — CID 38507025

IUPACN-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(F)c(F)c1)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C16H11F2N3O2S2/c17-9-2-1-8(5-10(9)18)12(22)7-19-14(23)13-6-11-15(25-13)20-16-21(11)3-4-24-16/h1-6,12,22H,7H2,(H,19,23)/t12-/m0/s1
InChIKeyLALFXJDUDOAEOZ-LBPRGKRZSA-N
MW379.41 g/mol
LogP3.35
Rot. Bonds4

About N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 38507025) has the molecular formula C16H11F2N3O2S2 and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID38507025
Molecular FormulaC16H11F2N3O2S2
Molecular Weight379.41 g/mol
Exact Mass379.03
IUPAC NameN-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(F)c(F)c1)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C16H11F2N3O2S2/c17-9-2-1-8(5-10(9)18)12(22)7-19-14(23)13-6-11-15(25-13)20-16-21(11)3-4-24-16/h1-6,12,22H,7H2,(H,19,23)/t12-/m0/s1
InChIKeyLALFXJDUDOAEOZ-LBPRGKRZSA-N
XLogP3.35
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide with MolForge

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Related Compounds

N-(2-ethylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 115612875
N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 66106883
N-[2-(3-fluorophenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 31593515
N-(3-hydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43390165
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-ethyl-5-propylthiophene-2-carboxamide
CID 55652795
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-[(2R)-1-hydroxypropan-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 79031728
(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid
CID 104964376
N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32736162
N-(1-phenylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 46533696
N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5-(2-fluorophenyl)thiophene-2-carboxamide
CID 38504188
N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 103849254

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 38507025) is N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is O=C(NC[C@H](O)c1ccc(F)c(F)c1)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is LALFXJDUDOAEOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H11F2N3O2S2/c17-9-2-1-8(5-10(9)18)12(22)7-19-14(23)13-6-11-15(25-13)20-16-21(11)3-4-24-16/h1-6,12,22H,7H2,(H,19,23)/t12-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 379.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 38507025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).