N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide

C30H27N11O3S2 — CID 90693487

IUPACN-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(NC(=O)CN(CC)C(=O)Nc4nc5cc(-c6cccnc6)cnc5s4)nc3)cnc2s1
InChIInChI=1S/C30H27N11O3S2/c1-3-32-27(43)39-28-36-21-11-20(15-35-25(21)45-28)18-7-8-23(33-13-18)38-24(42)16-41(4-2)30(44)40-29-37-22-10-19(14-34-26(22)46-29)17-6-5-9-31-12-17/h5-15H,3-4,16H2,1-2H3,(H,33,38,42)(H,37,40,44)(H2,32,36,39,43)
InChIKeyVCCZASYSZLJUFB-UHFFFAOYSA-N
MW653.75 g/mol
LogP5.45
Rot. Bonds9

About N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide

N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide (PubChem CID 90693487) has the molecular formula C30H27N11O3S2 and a molecular weight of 653.75 g/mol. Its IUPAC name is N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide
PubChem CID90693487
Molecular FormulaC30H27N11O3S2
Molecular Weight653.75 g/mol
Exact Mass653.17
IUPAC NameN-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(NC(=O)CN(CC)C(=O)Nc4nc5cc(-c6cccnc6)cnc5s4)nc3)cnc2s1
InChIInChI=1S/C30H27N11O3S2/c1-3-32-27(43)39-28-36-21-11-20(15-35-25(21)45-28)18-7-8-23(33-13-18)38-24(42)16-41(4-2)30(44)40-29-37-22-10-19(14-34-26(22)46-29)17-6-5-9-31-12-17/h5-15H,3-4,16H2,1-2H3,(H,33,38,42)(H,37,40,44)(H2,32,36,39,43)
InChIKeyVCCZASYSZLJUFB-UHFFFAOYSA-N
XLogP5.45
TPSA179.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide with MolForge

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Related Compounds

1-ethyl-3-[6-[6-(ethylamino)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 89172913
1-ethyl-3-(5-pyridin-3-yl-2-pyridinyl)urea
CID 72712074
1-ethenyl-3-(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 86575838
ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 143598440
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 24864399
1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
CID 24864583
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane
CID 143598428
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760
1-ethyl-3-(5-pyrazol-1-yl-7-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 24864398
N-ethyl-5-[2-(prop-2-enylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]pyridine-3-carboxamide
CID 59352848
1,1-diethyl-3-(5-phenyl-2-pyridinyl)urea
CID 110634646
1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633840

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide?
The IUPAC name of N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide (CID 90693487) is N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide?
The canonical SMILES for N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide is CCNC(=O)Nc1nc2cc(-c3ccc(NC(=O)CN(CC)C(=O)Nc4nc5cc(-c6cccnc6)cnc5s4)nc3)cnc2s1.
What is the InChIKey of N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide?
The InChIKey is VCCZASYSZLJUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N11O3S2/c1-3-32-27(43)39-28-36-21-11-20(15-35-25(21)45-28)18-7-8-23(33-13-18)38-24(42)16-41(4-2)30(44)40-29-37-22-10-19(14-34-26(22)46-29)17-6-5-9-31-12-17/h5-15H,3-4,16H2,1-2H3,(H,33,38,42)(H,37,40,44)(H2,32,36,39,43).
What are the key properties of N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide?
N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide has a molecular weight of 653.75 g/mol, XLogP of 5.45, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide is sourced from PubChem (CID 90693487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).