13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C23H24N8S — CID 19573541

IUPAC13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC(C)(C)C1CCc2c(sc3ncn4nc(Cc5ccc(-n6cnnn6)cc5)nc4c23)C1
InChIInChI=1S/C23H24N8S/c1-23(2,3)15-6-9-17-18(11-15)32-22-20(17)21-26-19(27-31(21)12-24-22)10-14-4-7-16(8-5-14)30-13-25-28-29-30/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3
InChIKeyWIYBPTGXXGBGAC-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.06
Rot. Bonds3

About 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 19573541) has the molecular formula C23H24N8S and a molecular weight of 444.57 g/mol. Its IUPAC name is 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID19573541
Molecular FormulaC23H24N8S
Molecular Weight444.57 g/mol
Exact Mass444.18
IUPAC Name13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC(C)(C)C1CCc2c(sc3ncn4nc(Cc5ccc(-n6cnnn6)cc5)nc4c23)C1
InChIInChI=1S/C23H24N8S/c1-23(2,3)15-6-9-17-18(11-15)32-22-20(17)21-26-19(27-31(21)12-24-22)10-14-4-7-16(8-5-14)30-13-25-28-29-30/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3
InChIKeyWIYBPTGXXGBGAC-UHFFFAOYSA-N
XLogP4.06
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

(13R)-13-tert-butyl-4-[(2-methylphenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2026256
(13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 40906600
(Z)-N-[[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]methoxy]-1-(4-methoxyphenyl)methanimine
CID 41027000
13-tert-butyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022061
13-tert-butyl-4-pyridin-3-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3318317
13-tert-butyl-4-[[3-(tetrazol-2-yl)-1-adamantyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022242
13-tert-butyl-4-(4-chloro-1-ethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573531
13-tert-butyl-N,N-bis(2-hydroxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4973233
13-tert-butyl-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573550
(13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 4895975
13-tert-butyl-4-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573502
13-tert-butyl-N,N-bis(2-methoxyethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4898747

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 19573541) is 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC(C)(C)C1CCc2c(sc3ncn4nc(Cc5ccc(-n6cnnn6)cc5)nc4c23)C1.
What is the InChIKey of 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is WIYBPTGXXGBGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8S/c1-23(2,3)15-6-9-17-18(11-15)32-22-20(17)21-26-19(27-31(21)12-24-22)10-14-4-7-16(8-5-14)30-13-25-28-29-30/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3.
What are the key properties of 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 444.57 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-4-[[4-(tetrazol-1-yl)phenyl]methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 19573541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).