ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate

C20H21N5O3S2 — CID 52999568

IUPACethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)cc1
InChIInChI=1S/C20H21N5O3S2/c1-2-28-19(27)13-5-7-14(8-6-13)23-15(26)11-29-18-16-17(21-12-22-18)24-20(30-16)25-9-3-4-10-25/h5-8,12H,2-4,9-11H2,1H3,(H,23,26)
InChIKeyCUGOBWVHPHJUAA-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.59
Rot. Bonds7

About ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 52999568) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID52999568
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Nameethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)cc1
InChIInChI=1S/C20H21N5O3S2/c1-2-28-19(27)13-5-7-14(8-6-13)23-15(26)11-29-18-16-17(21-12-22-18)24-20(30-16)25-9-3-4-10-25/h5-8,12H,2-4,9-11H2,1H3,(H,23,26)
InChIKeyCUGOBWVHPHJUAA-UHFFFAOYSA-N
XLogP3.59
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999583
methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072172
N-(3-ethylphenyl)-2-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999475
N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999616
N-(4-chlorophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072158
N-(4-bromophenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999721
N-(2,5-dimethoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999581
2-[[2-(4-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53073812
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 53073764
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999575
ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 53142149
N-(3,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate (CID 52999568) is ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCCC4)sc23)cc1.
What is the InChIKey of ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is CUGOBWVHPHJUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-2-28-19(27)13-5-7-14(8-6-13)23-15(26)11-29-18-16-17(21-12-22-18)24-20(30-16)25-9-3-4-10-25/h5-8,12H,2-4,9-11H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 443.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 52999568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).