N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine

C21H26N4O3S — CID 150287110

IUPACN-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine
SMILESCOc1cc2c(cc1Sc1nc3cnccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C21H26N4O3S/c1-21(2,3)12-23-7-8-25-15-5-6-22-11-14(15)24-20(25)29-19-10-17-16(27-13-28-17)9-18(19)26-4/h5-6,9-11,23H,7-8,12-13H2,1-4H3
InChIKeyGGUQPJMAUCEERP-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.96
Rot. Bonds7

About N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine

N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine (PubChem CID 150287110) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine
PubChem CID150287110
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine
SMILESCOc1cc2c(cc1Sc1nc3cnccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C21H26N4O3S/c1-21(2,3)12-23-7-8-25-15-5-6-22-11-14(15)24-20(25)29-19-10-17-16(27-13-28-17)9-18(19)26-4/h5-6,9-11,23H,7-8,12-13H2,1-4H3
InChIKeyGGUQPJMAUCEERP-UHFFFAOYSA-N
XLogP3.96
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-methylpropan-2-amine
CID 150702610
2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 25069568
1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
CID 59808754
4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one
CID 152877878
2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 25072748
1-[3-(2,2-dimethylpropylamino)propyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-5,6-dihydroimidazo[4,5-c]pyridin-4-amine
CID 145479874
1-(1,3-benzodioxol-5-ylmethyl)imidazo[4,5-c]pyridin-2-amine
CID 79271698
2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
CID 25072742
5-methoxy-6-methylsulfanyl-1,3-benzodioxole
CID 123594562
N-[2-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-4,5-dihydroxyphenyl]acetamide
CID 71066735
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[5-methoxy-2-(5-methylfuran-2-yl)phenyl]sulfanylpurin-6-amine
CID 122667961
ethane;N-hydroxy-5-[2-[4-(methylamino)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]pentanamide
CID 145477719

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine (CID 150287110) is N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine is COc1cc2c(cc1Sc1nc3cnccc3n1CCNCC(C)(C)C)OCO2.
What is the InChIKey of N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine?
The InChIKey is GGUQPJMAUCEERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-21(2,3)12-23-7-8-25-15-5-6-22-11-14(15)24-20(25)29-19-10-17-16(27-13-28-17)9-18(19)26-4/h5-6,9-11,23H,7-8,12-13H2,1-4H3.
What are the key properties of N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine?
N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine has a molecular weight of 414.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 150287110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).