N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine

C22H24N4O2S — CID 110067287

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
SMILESCc1csc(N/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)n1
InChIInChI=1S/C22H24N4O2S/c1-16-15-29-22(25-16)26-20-17-9-8-13-24-21(17)28-19-11-5-4-10-18(19)27-14-7-3-2-6-12-23-20/h4-5,8-11,13,15H,2-3,6-7,12,14H2,1H3,(H,23,25,26)
InChIKeyBLEFTCOKKJTFDV-UHFFFAOYSA-N
MW408.53 g/mol
LogP5.45
Rot. Bonds1

About N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine

N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine (PubChem CID 110067287) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
PubChem CID110067287
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
SMILESCc1csc(N/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)n1
InChIInChI=1S/C22H24N4O2S/c1-16-15-29-22(25-16)26-20-17-9-8-13-24-21(17)28-19-11-5-4-10-18(19)27-14-7-3-2-6-12-23-20/h4-5,8-11,13,15H,2-3,6-7,12,14H2,1H3,(H,23,25,26)
InChIKeyBLEFTCOKKJTFDV-UHFFFAOYSA-N
XLogP5.45
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine (CID 110067287) is N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine is Cc1csc(N/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The InChIKey is BLEFTCOKKJTFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16-15-29-22(25-16)26-20-17-9-8-13-24-21(17)28-19-11-5-4-10-18(19)27-14-7-3-2-6-12-23-20/h4-5,8-11,13,15H,2-3,6-7,12,14H2,1H3,(H,23,25,26).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine has a molecular weight of 408.53 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine is sourced from PubChem (CID 110067287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).