N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide

C24H29N3O3S — CID 71162333

IUPACN-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3SC3CCCC32C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H29N3O3S/c1-23(2,3)26-22(29)24-13-5-8-19(24)31-20-18(7-6-14-25-20)21(28)27(24)15-16-9-11-17(30-4)12-10-16/h6-7,9-12,14,19H,5,8,13,15H2,1-4H3,(H,26,29)
InChIKeyYVLJYBGUYQZELF-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.04
Rot. Bonds4

About N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide

N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide (PubChem CID 71162333) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide
PubChem CID71162333
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3SC3CCCC32C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H29N3O3S/c1-23(2,3)26-22(29)24-13-5-8-19(24)31-20-18(7-6-14-25-20)21(28)27(24)15-16-9-11-17(30-4)12-10-16/h6-7,9-12,14,19H,5,8,13,15H2,1-4H3,(H,26,29)
InChIKeyYVLJYBGUYQZELF-UHFFFAOYSA-N
XLogP4.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide
CID 71162346
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
(4aS,11aS)-5-[(4-chlorophenyl)methyl]-N-cyclohexyl-6-oxo-2,3,4,11a-tetrahydro-1H-benzo[b][1,4]benzothiazepine-4a-carboxamide
CID 11812870
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide
CID 71161815
(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714255
2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzamide
CID 22582261
(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide
CID 134838501
6-benzyl-N-cyclopentyl-7-methyl-5-oxopyrido[3,2-d][2]benzazepine-7-carboxamide
CID 71161683
N-tert-butyl-7-[(4-methoxyphenyl)methyl]-5,6-dioxo-8H-imidazo[1,5-a]pyrazine-8-carboxamide
CID 71162173
4-[(4-methoxyphenyl)methyl]-1,3-dihydropyrido[3,2-e][1,4]diazepine-2,5-dione
CID 102432545

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide?
The IUPAC name of N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide (CID 71162333) is N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide.
What is the SMILES notation for N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide?
The canonical SMILES for N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide is COc1ccc(CN2C(=O)c3cccnc3SC3CCCC32C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide?
The InChIKey is YVLJYBGUYQZELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-23(2,3)26-22(29)24-13-5-8-19(24)31-20-18(7-6-14-25-20)21(28)27(24)15-16-9-11-17(30-4)12-10-16/h6-7,9-12,14,19H,5,8,13,15H2,1-4H3,(H,26,29).
What are the key properties of N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide?
N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide is sourced from PubChem (CID 71162333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).