5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole

C18H24N6S3 — CID 59815005

IUPAC5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CN2CN(Cc3cnc(C)s3)CN(Cc3cnc(C)s3)C2)s1
InChIInChI=1S/C18H24N6S3/c1-13-19-4-16(25-13)7-22-10-23(8-17-5-20-14(2)26-17)12-24(11-22)9-18-6-21-15(3)27-18/h4-6H,7-12H2,1-3H3
InChIKeySHBDKQSPFLQITH-UHFFFAOYSA-N
MW420.63 g/mol
LogP3.67
Rot. Bonds6

About 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole

5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 59815005) has the molecular formula C18H24N6S3 and a molecular weight of 420.63 g/mol. Its IUPAC name is 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID59815005
Molecular FormulaC18H24N6S3
Molecular Weight420.63 g/mol
Exact Mass420.12
IUPAC Name5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CN2CN(Cc3cnc(C)s3)CN(Cc3cnc(C)s3)C2)s1
InChIInChI=1S/C18H24N6S3/c1-13-19-4-16(25-13)7-22-10-23(8-17-5-20-14(2)26-17)12-24(11-22)9-18-6-21-15(3)27-18/h4-6H,7-12H2,1-3H3
InChIKeySHBDKQSPFLQITH-UHFFFAOYSA-N
XLogP3.67
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole (CID 59815005) is 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1ncc(CN2CN(Cc3cnc(C)s3)CN(Cc3cnc(C)s3)C2)s1.
What is the InChIKey of 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is SHBDKQSPFLQITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6S3/c1-13-19-4-16(25-13)7-22-10-23(8-17-5-20-14(2)26-17)12-24(11-22)9-18-6-21-15(3)27-18/h4-6H,7-12H2,1-3H3.
What are the key properties of 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole?
5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 420.63 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3,5-triazinan-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 59815005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).