N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

C21H23N5O4S — CID 56853594

IUPACN-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
SMILESCN(C)c1nc2cc3c(cc2cc1CN(CC1CCCO1)C(=O)c1cnsn1)OCO3
InChIInChI=1S/C21H23N5O4S/c1-25(2)20-14(6-13-7-18-19(30-12-29-18)8-16(13)23-20)10-26(11-15-4-3-5-28-15)21(27)17-9-22-31-24-17/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyVJDDMLPNASSTRQ-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.70
Rot. Bonds6

About N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide (PubChem CID 56853594) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
PubChem CID56853594
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
SMILESCN(C)c1nc2cc3c(cc2cc1CN(CC1CCCO1)C(=O)c1cnsn1)OCO3
InChIInChI=1S/C21H23N5O4S/c1-25(2)20-14(6-13-7-18-19(30-12-29-18)8-16(13)23-20)10-26(11-15-4-3-5-28-15)21(27)17-9-22-31-24-17/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyVJDDMLPNASSTRQ-UHFFFAOYSA-N
XLogP2.70
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 45167203
2-cyclopentyl-N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26333368
N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 26342772
N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 56854668
(2S)-N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 26359031
N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42431465
N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26352971
N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42429857
N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45204109
N-methyl-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110745419
3-methyl-N-[[6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45215274
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 51177762

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide (CID 56853594) is N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide is CN(C)c1nc2cc3c(cc2cc1CN(CC1CCCO1)C(=O)c1cnsn1)OCO3.
What is the InChIKey of N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is VJDDMLPNASSTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-25(2)20-14(6-13-7-18-19(30-12-29-18)8-16(13)23-20)10-26(11-15-4-3-5-28-15)21(27)17-9-22-31-24-17/h6-9,15H,3-5,10-12H2,1-2H3.
What are the key properties of N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide?
N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 56853594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).