N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine

C21H22N8OS — CID 59548399

IUPACN-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine
SMILESCc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2ccc3scnc3c2)n1
InChIInChI=1S/C21H22N8OS/c1-13-25-20(28-21(22)26-13)16-8-14(11-29-4-6-30-7-5-29)10-23-19(16)27-15-2-3-18-17(9-15)24-12-31-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,23,27)(H2,22,25,26,28)
InChIKeyPLOOFUYVLXVIGB-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.01
Rot. Bonds5

About N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine (PubChem CID 59548399) has the molecular formula C21H22N8OS and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine
PubChem CID59548399
Molecular FormulaC21H22N8OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC NameN-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine
SMILESCc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2ccc3scnc3c2)n1
InChIInChI=1S/C21H22N8OS/c1-13-25-20(28-21(22)26-13)16-8-14(11-29-4-6-30-7-5-29)10-23-19(16)27-15-2-3-18-17(9-15)24-12-31-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,23,27)(H2,22,25,26,28)
InChIKeyPLOOFUYVLXVIGB-UHFFFAOYSA-N
XLogP3.01
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine (CID 59548399) is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine is Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2ccc3scnc3c2)n1.
What is the InChIKey of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine?
The InChIKey is PLOOFUYVLXVIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8OS/c1-13-25-20(28-21(22)26-13)16-8-14(11-29-4-6-30-7-5-29)10-23-19(16)27-15-2-3-18-17(9-15)24-12-31-18/h2-3,8-10,12H,4-7,11H2,1H3,(H,23,27)(H2,22,25,26,28).
What are the key properties of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine?
N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine has a molecular weight of 434.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 59548399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).