ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate

C17H20N6O3S — CID 14530468

IUPACethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCCOC(=O)Nc1cc2c(nc(SCc3ccc(OC)cc3)n2N)c(N)n1
InChIInChI=1S/C17H20N6O3S/c1-3-26-17(24)21-13-8-12-14(15(18)20-13)22-16(23(12)19)27-9-10-4-6-11(25-2)7-5-10/h4-8H,3,9,19H2,1-2H3,(H3,18,20,21,24)
InChIKeyQVCVMRPJHDEDHV-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.60
Rot. Bonds6

About ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate

ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate (PubChem CID 14530468) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate
PubChem CID14530468
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Nameethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCCOC(=O)Nc1cc2c(nc(SCc3ccc(OC)cc3)n2N)c(N)n1
InChIInChI=1S/C17H20N6O3S/c1-3-26-17(24)21-13-8-12-14(15(18)20-13)22-16(23(12)19)27-9-10-4-6-11(25-2)7-5-10/h4-8H,3,9,19H2,1-2H3,(H3,18,20,21,24)
InChIKeyQVCVMRPJHDEDHV-UHFFFAOYSA-N
XLogP2.60
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate?
The IUPAC name of ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate (CID 14530468) is ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate.
What is the SMILES notation for ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate?
The canonical SMILES for ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate is CCOC(=O)Nc1cc2c(nc(SCc3ccc(OC)cc3)n2N)c(N)n1.
What is the InChIKey of ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate?
The InChIKey is QVCVMRPJHDEDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-3-26-17(24)21-13-8-12-14(15(18)20-13)22-16(23(12)19)27-9-10-4-6-11(25-2)7-5-10/h4-8H,3,9,19H2,1-2H3,(H3,18,20,21,24).
What are the key properties of ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate?
ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate has a molecular weight of 388.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,4-diamino-2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-6-yl]carbamate is sourced from PubChem (CID 14530468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).