N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide

C27H30N4O3S2 — CID 45197514

IUPACN-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
SMILESCSc1ccc2cc(CN(CC3CCCO3)C(=O)c3ccco3)c(N(C)Cc3csc(C)n3)nc2c1
InChIInChI=1S/C27H30N4O3S2/c1-18-28-21(17-36-18)15-30(2)26-20(12-19-8-9-23(35-3)13-24(19)29-26)14-31(16-22-6-4-10-33-22)27(32)25-7-5-11-34-25/h5,7-9,11-13,17,22H,4,6,10,14-16H2,1-3H3
InChIKeyJGMZGHXWQVPHGF-UHFFFAOYSA-N
MW522.70 g/mol
LogP5.77
Rot. Bonds9

About N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide

N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide (PubChem CID 45197514) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
PubChem CID45197514
Molecular FormulaC27H30N4O3S2
Molecular Weight522.70 g/mol
Exact Mass522.18
IUPAC NameN-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
SMILESCSc1ccc2cc(CN(CC3CCCO3)C(=O)c3ccco3)c(N(C)Cc3csc(C)n3)nc2c1
InChIInChI=1S/C27H30N4O3S2/c1-18-28-21(17-36-18)15-30(2)26-20(12-19-8-9-23(35-3)13-24(19)29-26)14-31(16-22-6-4-10-33-22)27(32)25-7-5-11-34-25/h5,7-9,11-13,17,22H,4,6,10,14-16H2,1-3H3
InChIKeyJGMZGHXWQVPHGF-UHFFFAOYSA-N
XLogP5.77
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 1458849
N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 3216740
N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 1466402
N-benzyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 56583198
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 3520558
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
CID 28953692
N-[[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 45244682
N-[[2-(4-chlorophenyl)-7-methylsulfanylquinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98342964
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-[(1-benzylimidazol-2-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 42818587
2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-enyl)acetamide
CID 91940786

Frequently Asked Questions

What is the IUPAC name of N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide (CID 45197514) is N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide is CSc1ccc2cc(CN(CC3CCCO3)C(=O)c3ccco3)c(N(C)Cc3csc(C)n3)nc2c1.
What is the InChIKey of N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The InChIKey is JGMZGHXWQVPHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-18-28-21(17-36-18)15-30(2)26-20(12-19-8-9-23(35-3)13-24(19)29-26)14-31(16-22-6-4-10-33-22)27(32)25-7-5-11-34-25/h5,7-9,11-13,17,22H,4,6,10,14-16H2,1-3H3.
What are the key properties of N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide has a molecular weight of 522.70 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-7-methylsulfanylquinolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 45197514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).