N,N-dimethyl-4-(15-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)aniline

C20H21N5S — CID 4970409

IUPACN,N-dimethyl-4-(15-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)aniline
SMILESCC1CCCc2sc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c3c21
InChIInChI=1S/C20H21N5S/c1-12-5-4-6-15-16(12)17-19-22-18(23-25(19)11-21-20(17)26-15)13-7-9-14(10-8-13)24(2)3/h7-12H,4-6H2,1-3H3
InChIKeyXUVXGTWCLSJDST-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.51
Rot. Bonds2

About N,N-dimethyl-4-(15-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)aniline

N,N-dimethyl-4-(15-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)aniline (PubChem CID 4970409) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is N,N-dimethyl-4-(15-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)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(15-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)aniline
PubChem CID4970409
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC NameN,N-dimethyl-4-(15-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)aniline
SMILESCC1CCCc2sc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c3c21
InChIInChI=1S/C20H21N5S/c1-12-5-4-6-15-16(12)17-19-22-18(23-25(19)11-21-20(17)26-15)13-7-9-14(10-8-13)24(2)3/h7-12H,4-6H2,1-3H3
InChIKeyXUVXGTWCLSJDST-UHFFFAOYSA-N
XLogP4.51
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-(15-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)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(15-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)aniline?
The IUPAC name of N,N-dimethyl-4-(15-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)aniline (CID 4970409) is N,N-dimethyl-4-(15-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)aniline.
What is the SMILES notation for N,N-dimethyl-4-(15-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)aniline?
The canonical SMILES for N,N-dimethyl-4-(15-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)aniline is CC1CCCc2sc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c3c21.
What is the InChIKey of N,N-dimethyl-4-(15-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)aniline?
The InChIKey is XUVXGTWCLSJDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-12-5-4-6-15-16(12)17-19-22-18(23-25(19)11-21-20(17)26-15)13-7-9-14(10-8-13)24(2)3/h7-12H,4-6H2,1-3H3.
What are the key properties of N,N-dimethyl-4-(15-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)aniline?
N,N-dimethyl-4-(15-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)aniline has a molecular weight of 363.49 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(15-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)aniline is sourced from PubChem (CID 4970409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).