N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C23H25Cl2N5O2S — CID 2547393

IUPACN-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESO=C(CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H25Cl2N5O2S/c24-14-5-6-16(25)17(11-14)27-20(31)12-26-22-21-15-3-1-2-4-18(15)33-23(21)29-19(28-22)13-30-7-9-32-10-8-30/h5-6,11H,1-4,7-10,12-13H2,(H,27,31)(H,26,28,29)
InChIKeyTVGNWAYHVBSECU-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.76
Rot. Bonds6

About N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 2547393) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
PubChem CID2547393
Molecular FormulaC23H25Cl2N5O2S
Molecular Weight506.46 g/mol
Exact Mass505.11
IUPAC NameN-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESO=C(CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H25Cl2N5O2S/c24-14-5-6-16(25)17(11-14)27-20(31)12-26-22-21-15-3-1-2-4-18(15)33-23(21)29-19(28-22)13-30-7-9-32-10-8-30/h5-6,11H,1-4,7-10,12-13H2,(H,27,31)(H,26,28,29)
InChIKeyTVGNWAYHVBSECU-UHFFFAOYSA-N
XLogP4.76
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2456188
N-(1,1-dioxothiolan-3-yl)-2-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]acetamide
CID 42962710
N-[(4-methylphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2685915
N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 2555624
1-[4-[2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 60503135
2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide
CID 4842988
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133272574
4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 133299479
N-[(4-methoxyphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2395820
N-(2-methyl-2-methylsulfanylpropyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133327361
[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 16773878
N-[(2,5-dimethoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55545151

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 2547393) is N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is O=C(CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is TVGNWAYHVBSECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c24-14-5-6-16(25)17(11-14)27-20(31)12-26-22-21-15-3-1-2-4-18(15)33-23(21)29-19(28-22)13-30-7-9-32-10-8-30/h5-6,11H,1-4,7-10,12-13H2,(H,27,31)(H,26,28,29).
What are the key properties of N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 506.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 2547393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).