3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane

C21H28N6OS2 — CID 145201797

IUPAC3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
SMILESCC.O=C(CCNC1CNC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIInChI=1S/C19H22N6OS2.C2H6/c26-16(3-6-23-11-7-22-8-11)25-19-17(12-1-4-21-10-15(12)28-19)18-24-13-9-20-5-2-14(13)27-18;1-2/h2,5,9,11,21-23H,1,3-4,6-8,10H2,(H,25,26);1-2H3
InChIKeyLUXPYXPGVAYIBU-UHFFFAOYSA-N
MW444.63 g/mol
LogP2.98
Rot. Bonds6

About 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane

3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane (PubChem CID 145201797) has the molecular formula C21H28N6OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane.

Molecular Properties

Compound Name3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
PubChem CID145201797
Molecular FormulaC21H28N6OS2
Molecular Weight444.63 g/mol
Exact Mass444.18
IUPAC Name3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
SMILESCC.O=C(CCNC1CNC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIInChI=1S/C19H22N6OS2.C2H6/c26-16(3-6-23-11-7-22-8-11)25-19-17(12-1-4-21-10-15(12)28-19)18-24-13-9-20-5-2-14(13)27-18;1-2/h2,5,9,11,21-23H,1,3-4,6-8,10H2,(H,25,26);1-2H3
InChIKeyLUXPYXPGVAYIBU-UHFFFAOYSA-N
XLogP2.98
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane with MolForge

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Related Compounds

tert-butyl (5R)-2-[3-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]propanoylamino]-5-methyl-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 175944190
3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylamino)-N-[3-(5-buta-1,3-dien-2-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane
CID 145202219
3-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;molecular hydrogen
CID 159648913
molecular hydrogen;3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
CID 158931200
2-(2-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-[1,3]thiazolo[4,5-c]pyridine
CID 145201793
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 57387552
N-[3-[5-(1-hydroxyethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155555890
N-[3-(5-methoxy-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155148061
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]pent-4-ynamide
CID 46925869
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 158597948
N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
CID 155541046
N-[3-[5-(methanesulfonamido)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
CID 155148097

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane?
The IUPAC name of 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane (CID 145201797) is 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane.
What is the SMILES notation for 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane?
The canonical SMILES for 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane is CC.O=C(CCNC1CNC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2.
What is the InChIKey of 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane?
The InChIKey is LUXPYXPGVAYIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS2.C2H6/c26-16(3-6-23-11-7-22-8-11)25-19-17(12-1-4-21-10-15(12)28-19)18-24-13-9-20-5-2-14(13)27-18;1-2/h2,5,9,11,21-23H,1,3-4,6-8,10H2,(H,25,26);1-2H3.
What are the key properties of 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane?
3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane has a molecular weight of 444.63 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylamino)-N-[3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;ethane is sourced from PubChem (CID 145201797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).