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

C27H30N8O3S2 — CID 4069841

IUPAC2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1
InChIInChI=1S/C27H30N8O3S2/c1-18-2-4-19(5-3-18)28-23(36)17-39-27-30-21-7-6-20(16-22(21)40-27)29-24-31-25(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,28,36)(H,29,31,32,33)
InChIKeyPUSGBPYCGNRMHL-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-(4-methylphenyl)acetamide

2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 4069841) 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-(4-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-(4-methylphenyl)acetamide
PubChem CID4069841
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-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1
InChIInChI=1S/C27H30N8O3S2/c1-18-2-4-19(5-3-18)28-23(36)17-39-27-30-21-7-6-20(16-22(21)40-27)29-24-31-25(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,28,36)(H,29,31,32,33)
InChIKeyPUSGBPYCGNRMHL-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

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

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Related Compounds

N-[4,6-bis(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(methylthio)-1,3-benzothiazol-6-amine
CID 1018416
2-[(6-{[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]amino}-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 4384569
1-(2-Amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea
CID 162383162
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 162383187
1-[4-[4-(2-Amino-1,3-benzothiazol-6-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 168274816
6-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,3-benzothiazol-2-amine
CID 168290644
Tert-butyl 4-[4-(2-amino-1,3-benzothiazol-6-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 168295037
2-(butylsulfanyl)-N-[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]-1,3-benzothiazol-6-amine
CID 1838181
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
2-[(6-{[4,6-di(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino}-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 4039803
N-(tert-butyl)-2-[(6-{[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]amino}-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4165403
N-[3-[[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 156015070

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-(4-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-(4-methylphenyl)acetamide (CID 4069841) is 2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-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-(4-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-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1.
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-(4-methylphenyl)acetamide?
The InChIKey is PUSGBPYCGNRMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S2/c1-18-2-4-19(5-3-18)28-23(36)17-39-27-30-21-7-6-20(16-22(21)40-27)29-24-31-25(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,28,36)(H,29,31,32,33).
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-(4-methylphenyl)acetamide?
2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-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-(4-methylphenyl)acetamide is sourced from PubChem (CID 4069841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).