N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C21H23N5O2S2 — CID 112776777

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CCNc2nnc(SCc3cn4cc(C)ccc4n3)s2)cc1OC
InChIInChI=1S/C21H23N5O2S2/c1-14-4-7-19-23-16(12-26(19)11-14)13-29-21-25-24-20(30-21)22-9-8-15-5-6-17(27-2)18(10-15)28-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,24)
InChIKeyZOIZIMKDTWOFST-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.46
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 112776777) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID112776777
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CCNc2nnc(SCc3cn4cc(C)ccc4n3)s2)cc1OC
InChIInChI=1S/C21H23N5O2S2/c1-14-4-7-19-23-16(12-26(19)11-14)13-29-21-25-24-20(30-21)22-9-8-15-5-6-17(27-2)18(10-15)28-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,24)
InChIKeyZOIZIMKDTWOFST-UHFFFAOYSA-N
XLogP4.46
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazol-2-amine
CID 84761943
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664714
5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 16575989
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
2-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]aniline
CID 79147590
2-methoxy-N-[5-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 50802218
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7891105
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 47235080
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
2-(3,4-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridine
CID 622689
N-[(3,4-dimethoxyphenyl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 42536396
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-thiophen-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 163328873

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 112776777) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1ccc(CCNc2nnc(SCc3cn4cc(C)ccc4n3)s2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZOIZIMKDTWOFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-14-4-7-19-23-16(12-26(19)11-14)13-29-21-25-24-20(30-21)22-9-8-15-5-6-17(27-2)18(10-15)28-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 441.58 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 112776777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).