N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

C20H21ClF2N4O2S — CID 145417879

IUPACN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESCc1cc2c(s1)OCCn1ncc(Cl)c1-2.NCC(Cc1ccc(F)c(F)c1)NC=O
InChIInChI=1S/C10H9ClN2OS.C10H12F2N2O/c1-6-4-7-9-8(11)5-12-13(9)2-3-14-10(7)15-6;11-9-2-1-7(4-10(9)12)3-8(5-13)14-6-15/h4-5H,2-3H2,1H3;1-2,4,6,8H,3,5,13H2,(H,14,15)
InChIKeyVYZIAEMDFYDFDP-UHFFFAOYSA-N
MW454.93 g/mol
LogP3.55
Rot. Bonds5

About N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (PubChem CID 145417879) has the molecular formula C20H21ClF2N4O2S and a molecular weight of 454.93 g/mol. Its IUPAC name is N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.

Molecular Properties

Compound NameN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
PubChem CID145417879
Molecular FormulaC20H21ClF2N4O2S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC NameN-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESCc1cc2c(s1)OCCn1ncc(Cl)c1-2.NCC(Cc1ccc(F)c(F)c1)NC=O
InChIInChI=1S/C10H9ClN2OS.C10H12F2N2O/c1-6-4-7-9-8(11)5-12-13(9)2-3-14-10(7)15-6;11-9-2-1-7(4-10(9)12)3-8(5-13)14-6-15/h4-5H,2-3H2,1H3;1-2,4,6,8H,3,5,13H2,(H,14,15)
InChIKeyVYZIAEMDFYDFDP-UHFFFAOYSA-N
XLogP3.55
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide
CID 57826440
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172449291
3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172463053
3-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172469748
3-chloro-N-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172469859
N-[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide
CID 57826775
N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide
CID 76576524
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132250946
3-chloro-N-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132250950
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132251011
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132251012
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-(iodomethyl)-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132251090

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The IUPAC name of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (CID 145417879) is N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.
What is the SMILES notation for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The canonical SMILES for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is Cc1cc2c(s1)OCCn1ncc(Cl)c1-2.NCC(Cc1ccc(F)c(F)c1)NC=O.
What is the InChIKey of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The InChIKey is VYZIAEMDFYDFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS.C10H12F2N2O/c1-6-4-7-9-8(11)5-12-13(9)2-3-14-10(7)15-6;11-9-2-1-7(4-10(9)12)3-8(5-13)14-6-15/h4-5H,2-3H2,1H3;1-2,4,6,8H,3,5,13H2,(H,14,15).
What are the key properties of N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene has a molecular weight of 454.93 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]formamide;3-chloro-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is sourced from PubChem (CID 145417879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).