9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

C21H21N7O2S — CID 71529733

IUPAC9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESCN(C)CC/N=C(\N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIInChI=1S/C21H21N7O2S/c1-28(2)8-7-23-19(22)21-27-14-5-4-13-17(18(14)31-21)20(25-10-24-13)26-12-3-6-15-16(9-12)30-11-29-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,22,23)(H,24,25,26)
InChIKeyATHDBSAJUOZJIK-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.98
Rot. Bonds6

About 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 71529733) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
PubChem CID71529733
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESCN(C)CC/N=C(\N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIInChI=1S/C21H21N7O2S/c1-28(2)8-7-23-19(22)21-27-14-5-4-13-17(18(14)31-21)20(25-10-24-13)26-12-3-6-15-16(9-12)30-11-29-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,22,23)(H,24,25,26)
InChIKeyATHDBSAJUOZJIK-UHFFFAOYSA-N
XLogP2.98
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 9-((2-fluoro-4-methoxyphenyl)amino)thiazolo[5,4-f]quinazoline-2-carbimidate
CID 71529602
4Sc-203
CID 44467821
N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
CID 137332065
(6,7-Diethoxy-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10136035
(6-Ethoxy-7-isopropoxy-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10136935
(6-Ethoxy-7-propoxy-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10173309
(6,7-Diethoxy-2-imidazol-1-ylmethyl-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10174272
(6,7-Diethoxy-quinazolin-4-yl)-[3-(4-methyl-thiazol-2-yl)-phenyl]-amine
CID 10194393
(6,7-Diethoxy-quinazolin-4-yl)-[3-(2-methoxy-thiazol-4-yl)-phenyl]-amine
CID 10194648
(6,7-Diethoxy-quinazolin-4-yl)-(3-thiazol-4-yl-phenyl)-amine
CID 10287402
N-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxyquinazolin-4-amine
CID 16042971
N-(4-(benzo[d]thiazol-2-yl)-2-methylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 44156909

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The IUPAC name of 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 71529733) is 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.
What is the SMILES notation for 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The canonical SMILES for 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is CN(C)CC/N=C(\N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1.
What is the InChIKey of 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The InChIKey is ATHDBSAJUOZJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-28(2)8-7-23-19(22)21-27-14-5-4-13-17(18(14)31-21)20(25-10-24-13)26-12-3-6-15-16(9-12)30-11-29-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,22,23)(H,24,25,26).
What are the key properties of 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 435.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-ylamino)-N'-[2-(dimethylamino)ethyl]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 71529733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).