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

C24H32N8O3S2 — CID 4165403

IUPACN-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIInChI=1S/C24H32N8O3S2/c1-24(2,3)30-19(33)15-36-23-26-17-5-4-16(14-18(17)37-23)25-20-27-21(31-6-10-34-11-7-31)29-22(28-20)32-8-12-35-13-9-32/h4-5,14H,6-13,15H2,1-3H3,(H,30,33)(H,25,27,28,29)
InChIKeyLMSWEHJMGMYTIB-UHFFFAOYSA-N
MW544.71 g/mol
LogP2.90
Rot. Bonds7

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

N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 4165403) has the molecular formula C24H32N8O3S2 and a molecular weight of 544.71 g/mol. Its IUPAC name is N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID4165403
Molecular FormulaC24H32N8O3S2
Molecular Weight544.71 g/mol
Exact Mass544.20
IUPAC NameN-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIInChI=1S/C24H32N8O3S2/c1-24(2,3)30-19(33)15-36-23-26-17-5-4-16(14-18(17)37-23)25-20-27-21(31-6-10-34-11-7-31)29-22(28-20)32-8-12-35-13-9-32/h4-5,14H,6-13,15H2,1-3H3,(H,30,33)(H,25,27,28,29)
InChIKeyLMSWEHJMGMYTIB-UHFFFAOYSA-N
XLogP2.90
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 4165403) is N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1.
What is the InChIKey of N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LMSWEHJMGMYTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3S2/c1-24(2,3)30-19(33)15-36-23-26-17-5-4-16(14-18(17)37-23)25-20-27-21(31-6-10-34-11-7-31)29-22(28-20)32-8-12-35-13-9-32/h4-5,14H,6-13,15H2,1-3H3,(H,30,33)(H,25,27,28,29).
What are the key properties of N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 544.71 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4165403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).