2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide

C22H27N5O2S — CID 73053677

IUPAC2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide
SMILESNC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C22H27N5O2S/c23-19(28)12-14-1-6-18-17(11-14)20-21(24-13-25-22(20)30-18)26-15-2-4-16(5-3-15)27-7-9-29-10-8-27/h1,6,11,13,15-16H,2-5,7-10,12H2,(H2,23,28)(H,24,25,26)
InChIKeySDYUNUGYFDFDSK-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide

2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide (PubChem CID 73053677) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide
PubChem CID73053677
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide
SMILESNC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C22H27N5O2S/c23-19(28)12-14-1-6-18-17(11-14)20-21(24-13-25-22(20)30-18)26-15-2-4-16(5-3-15)27-7-9-29-10-8-27/h1,6,11,13,15-16H,2-5,7-10,12H2,(H2,23,28)(H,24,25,26)
InChIKeySDYUNUGYFDFDSK-UHFFFAOYSA-N
XLogP2.93
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide?
The IUPAC name of 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide (CID 73053677) is 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide is NC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.
What is the InChIKey of 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide?
The InChIKey is SDYUNUGYFDFDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c23-19(28)12-14-1-6-18-17(11-14)20-21(24-13-25-22(20)30-18)26-15-2-4-16(5-3-15)27-7-9-29-10-8-27/h1,6,11,13,15-16H,2-5,7-10,12H2,(H2,23,28)(H,24,25,26).
What are the key properties of 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide?
2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide has a molecular weight of 425.56 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 73053677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).