benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane

C22H24N4O4S — CID 69206665

IUPACbenzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane
SMILESC.O=C(NC1c2cc3cncnc3n(c2=O)C2CCCC2S1=O)OCc1ccccc1
InChIInChI=1S/C21H20N4O4S.CH4/c26-20-15-9-14-10-22-12-23-18(14)25(20)16-7-4-8-17(16)30(28)19(15)24-21(27)29-11-13-5-2-1-3-6-13;/h1-3,5-6,9-10,12,16-17,19H,4,7-8,11H2,(H,24,27);1H4
InChIKeyZTSJOPCDLXNHQR-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.21
Rot. Bonds3

About benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane

benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane (PubChem CID 69206665) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane.

Molecular Properties

Compound Namebenzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane
PubChem CID69206665
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namebenzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane
SMILESC.O=C(NC1c2cc3cncnc3n(c2=O)C2CCCC2S1=O)OCc1ccccc1
InChIInChI=1S/C21H20N4O4S.CH4/c26-20-15-9-14-10-22-12-23-18(14)25(20)16-7-4-8-17(16)30(28)19(15)24-21(27)29-11-13-5-2-1-3-6-13;/h1-3,5-6,9-10,12,16-17,19H,4,7-8,11H2,(H,24,27);1H4
InChIKeyZTSJOPCDLXNHQR-UHFFFAOYSA-N
XLogP3.21
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane with MolForge

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Related Compounds

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CID 57331884
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate
CID 171936817
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049

Frequently Asked Questions

What is the IUPAC name of benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane?
The IUPAC name of benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane (CID 69206665) is benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane.
What is the SMILES notation for benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane?
The canonical SMILES for benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane is C.O=C(NC1c2cc3cncnc3n(c2=O)C2CCCC2S1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane?
The InChIKey is ZTSJOPCDLXNHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S.CH4/c26-20-15-9-14-10-22-12-23-18(14)25(20)16-7-4-8-17(16)30(28)19(15)24-21(27)29-11-13-5-2-1-3-6-13;/h1-3,5-6,9-10,12,16-17,19H,4,7-8,11H2,(H,24,27);1H4.
What are the key properties of benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane?
benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane has a molecular weight of 440.53 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(7,17-dioxo-7λ4-thia-1,13,15-triazatetracyclo[7.7.1.02,6.011,16]heptadeca-9,11,13,15-tetraen-8-yl)carbamate;methane is sourced from PubChem (CID 69206665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).