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

C26H34N8O3S2 — CID 5035815

IUPACN-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)NC1CCCCC1
InChIInChI=1S/C26H34N8O3S2/c35-22(27-18-4-2-1-3-5-18)17-38-26-29-20-7-6-19(16-21(20)39-26)28-23-30-24(33-8-12-36-13-9-33)32-25(31-23)34-10-14-37-15-11-34/h6-7,16,18H,1-5,8-15,17H2,(H,27,35)(H,28,30,31,32)
InChIKeyKAHSLAWRQSSPSC-UHFFFAOYSA-N
MW570.75 g/mol
LogP3.44
Rot. Bonds8

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

N-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 5035815) has the molecular formula C26H34N8O3S2 and a molecular weight of 570.75 g/mol. Its IUPAC name is N-cyclohexyl-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-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID5035815
Molecular FormulaC26H34N8O3S2
Molecular Weight570.75 g/mol
Exact Mass570.22
IUPAC NameN-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)NC1CCCCC1
InChIInChI=1S/C26H34N8O3S2/c35-22(27-18-4-2-1-3-5-18)17-38-26-29-20-7-6-19(16-21(20)39-26)28-23-30-24(33-8-12-36-13-9-33)32-25(31-23)34-10-14-37-15-11-34/h6-7,16,18H,1-5,8-15,17H2,(H,27,35)(H,28,30,31,32)
InChIKeyKAHSLAWRQSSPSC-UHFFFAOYSA-N
XLogP3.44
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.75
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 52942241
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine
CID 18531314
N-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23737495
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333281
N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 23767207
N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854277
N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4546735
1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide
CID 177333275

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-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-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 5035815) is N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KAHSLAWRQSSPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3S2/c35-22(27-18-4-2-1-3-5-18)17-38-26-29-20-7-6-19(16-21(20)39-26)28-23-30-24(33-8-12-36-13-9-33)32-25(31-23)34-10-14-37-15-11-34/h6-7,16,18H,1-5,8-15,17H2,(H,27,35)(H,28,30,31,32).
What are the key properties of N-cyclohexyl-2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-cyclohexyl-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 570.75 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-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 5035815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).