N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide

C25H20ClN5O3S2 — CID 59830136

IUPACN-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCc1ccc(-c2nc3c(Nc4ccc(OCc5ccsc5)c(Cl)c4)ncnc3s2)cc1
InChIInChI=1S/C25H20ClN5O3S2/c26-19-9-18(5-6-20(19)34-12-16-7-8-35-13-16)30-23-22-25(29-14-28-23)36-24(31-22)17-3-1-15(2-4-17)10-27-21(33)11-32/h1-9,13-14,32H,10-12H2,(H,27,33)(H,28,29,30)
InChIKeyUGORSHGVKYNRJF-UHFFFAOYSA-N
MW538.05 g/mol
LogP5.40
Rot. Bonds9

About N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide

N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide (PubChem CID 59830136) has the molecular formula C25H20ClN5O3S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
PubChem CID59830136
Molecular FormulaC25H20ClN5O3S2
Molecular Weight538.05 g/mol
Exact Mass537.07
IUPAC NameN-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCc1ccc(-c2nc3c(Nc4ccc(OCc5ccsc5)c(Cl)c4)ncnc3s2)cc1
InChIInChI=1S/C25H20ClN5O3S2/c26-19-9-18(5-6-20(19)34-12-16-7-8-35-13-16)30-23-22-25(29-14-28-23)36-24(31-22)17-3-1-15(2-4-17)10-27-21(33)11-32/h1-9,13-14,32H,10-12H2,(H,27,33)(H,28,29,30)
InChIKeyUGORSHGVKYNRJF-UHFFFAOYSA-N
XLogP5.40
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide
CID 23159071
3-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenol
CID 143115576
N-[2-[[4-[7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl-methylamino]ethyl]acetamide
CID 11556137
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-methoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23159060
2-[[4-[7-[3-chloro-4-[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methylamino]ethanol
CID 23159040
6-bromo-N-(3-chloro-4-phenylmethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118364959
2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23159012
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-hydroxyacetamide
CID 115139828
N-[4-[7-(4-chloroanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]benzamide
CID 141247329
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 59380440
6-[(2-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]-3H-1,3-benzothiazol-2-one
CID 90390876
2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23158993

Frequently Asked Questions

What is the IUPAC name of N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide?
The IUPAC name of N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide (CID 59830136) is N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide is O=C(CO)NCc1ccc(-c2nc3c(Nc4ccc(OCc5ccsc5)c(Cl)c4)ncnc3s2)cc1.
What is the InChIKey of N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide?
The InChIKey is UGORSHGVKYNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3S2/c26-19-9-18(5-6-20(19)34-12-16-7-8-35-13-16)30-23-22-25(29-14-28-23)36-24(31-22)17-3-1-15(2-4-17)10-27-21(33)11-32/h1-9,13-14,32H,10-12H2,(H,27,33)(H,28,29,30).
What are the key properties of N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide?
N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide has a molecular weight of 538.05 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[7-[3-chloro-4-(thiophen-3-ylmethoxy)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]phenyl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 59830136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).