2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C27H30N8O3S2 — CID 3572108

IUPAC2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIInChI=1S/C27H30N8O3S2/c1-18-4-2-3-5-20(18)29-23(36)17-39-27-30-21-7-6-19(16-22(21)40-27)28-24-31-25(34-8-12-37-13-9-34)33-26(32-24)35-10-14-38-15-11-35/h2-7,16H,8-15,17H2,1H3,(H,29,36)(H,28,31,32,33)
InChIKeyWUFJRQAYNHHGCI-UHFFFAOYSA-N
MW578.72 g/mol
LogP3.94
Rot. Bonds8

About 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 3572108) has the molecular formula C27H30N8O3S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID3572108
Molecular FormulaC27H30N8O3S2
Molecular Weight578.72 g/mol
Exact Mass578.19
IUPAC Name2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIInChI=1S/C27H30N8O3S2/c1-18-4-2-3-5-20(18)29-23(36)17-39-27-30-21-7-6-19(16-22(21)40-27)28-24-31-25(34-8-12-37-13-9-34)33-26(32-24)35-10-14-38-15-11-35/h2-7,16H,8-15,17H2,1H3,(H,29,36)(H,28,31,32,33)
InChIKeyWUFJRQAYNHHGCI-UHFFFAOYSA-N
XLogP3.94
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 3572108) is 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1.
What is the InChIKey of 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is WUFJRQAYNHHGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S2/c1-18-4-2-3-5-20(18)29-23(36)17-39-27-30-21-7-6-19(16-22(21)40-27)28-24-31-25(34-8-12-37-13-9-34)33-26(32-24)35-10-14-38-15-11-35/h2-7,16H,8-15,17H2,1H3,(H,29,36)(H,28,31,32,33).
What are the key properties of 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 578.72 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 3572108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).