(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

C24H27N5O2S — CID 41027000

IUPAC(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
SMILESCOc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)cc1
InChIInChI=1S/C24H27N5O2S/c1-24(2,3)16-7-10-18-19(11-16)32-23-21(18)22-27-20(28-29(22)14-25-23)13-31-26-12-15-5-8-17(30-4)9-6-15/h5-6,8-9,12,14,16H,7,10-11,13H2,1-4H3/b26-12-/t16-/m0/s1
InChIKeyXMHJAHMAVCZNBK-DEDQRJBRSA-N
MW449.58 g/mol
LogP5.05
Rot. Bonds5

About (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

(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 (PubChem CID 41027000) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41027000
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name(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
SMILESCOc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)cc1
InChIInChI=1S/C24H27N5O2S/c1-24(2,3)16-7-10-18-19(11-16)32-23-21(18)22-27-20(28-29(22)14-25-23)13-31-26-12-15-5-8-17(30-4)9-6-15/h5-6,8-9,12,14,16H,7,10-11,13H2,1-4H3/b26-12-/t16-/m0/s1
InChIKeyXMHJAHMAVCZNBK-DEDQRJBRSA-N
XLogP5.05
TPSA73.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(13R)-13-tert-butyl-4-[(4-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 2002516
1-(4-chlorophenyl)-N-[(13-methyl-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]methanimine
CID 4898360
(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
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
(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine
CID 6222024
(Z)-1-(4-chlorophenyl)-N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
CID 6389669
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
13-ethyl-4-[(4-fluorophenoxy)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 19571564
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-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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)cc1.
What is the InChIKey of (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?
The InChIKey is XMHJAHMAVCZNBK-DEDQRJBRSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-24(2,3)16-7-10-18-19(11-16)32-23-21(18)22-27-20(28-29(22)14-25-23)13-31-26-12-15-5-8-17(30-4)9-6-15/h5-6,8-9,12,14,16H,7,10-11,13H2,1-4H3/b26-12-/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41027000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).