N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide

C22H25N3O3S — CID 20930425

IUPACN-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
SMILESCOc1ccccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3
InChIInChI=1S/C22H25N3O3S/c1-28-16-9-6-5-7-14(16)13-23-19(26)12-11-18-24-21(27)20-15-8-3-2-4-10-17(15)29-22(20)25-18/h5-7,9H,2-4,8,10-13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyIBBARFUEPCMOKN-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.51
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide

N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide (PubChem CID 20930425) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
PubChem CID20930425
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
SMILESCOc1ccccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3
InChIInChI=1S/C22H25N3O3S/c1-28-16-9-6-5-7-14(16)13-23-19(26)12-11-18-24-21(27)20-15-8-3-2-4-10-17(15)29-22(20)25-18/h5-7,9H,2-4,8,10-13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyIBBARFUEPCMOKN-UHFFFAOYSA-N
XLogP3.51
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide (CID 20930425) is N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide is COc1ccccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide?
The InChIKey is IBBARFUEPCMOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-28-16-9-6-5-7-14(16)13-23-19(26)12-11-18-24-21(27)20-15-8-3-2-4-10-17(15)29-22(20)25-18/h5-7,9H,2-4,8,10-13H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide?
N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide is sourced from PubChem (CID 20930425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).