2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate

C24H28Cl2N6O4S — CID 18725908

IUPAC2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCCc1ccc(OC)cc1)C(=O)Cn1nnnc1Sc1c(Cl)cc(N(C)C)cc1Cl
InChIInChI=1S/C24H28Cl2N6O4S/c1-5-20(27-24(34)36-11-10-15-6-8-17(35-4)9-7-15)21(33)14-32-23(28-29-30-32)37-22-18(25)12-16(31(2)3)13-19(22)26/h6-9,12-13,20H,5,10-11,14H2,1-4H3,(H,27,34)
InChIKeyHUSSNTZFACWYJN-UHFFFAOYSA-N
MW567.50 g/mol
LogP4.52
Rot. Bonds12

About 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate

2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate (PubChem CID 18725908) has the molecular formula C24H28Cl2N6O4S and a molecular weight of 567.50 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
PubChem CID18725908
Molecular FormulaC24H28Cl2N6O4S
Molecular Weight567.50 g/mol
Exact Mass566.13
IUPAC Name2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
SMILESCCC(NC(=O)OCCc1ccc(OC)cc1)C(=O)Cn1nnnc1Sc1c(Cl)cc(N(C)C)cc1Cl
InChIInChI=1S/C24H28Cl2N6O4S/c1-5-20(27-24(34)36-11-10-15-6-8-17(35-4)9-7-15)21(33)14-32-23(28-29-30-32)37-22-18(25)12-16(31(2)3)13-19(22)26/h6-9,12-13,20H,5,10-11,14H2,1-4H3,(H,27,34)
InChIKeyHUSSNTZFACWYJN-UHFFFAOYSA-N
XLogP4.52
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate (CID 18725908) is 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate is CCC(NC(=O)OCCc1ccc(OC)cc1)C(=O)Cn1nnnc1Sc1c(Cl)cc(N(C)C)cc1Cl.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The InChIKey is HUSSNTZFACWYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N6O4S/c1-5-20(27-24(34)36-11-10-15-6-8-17(35-4)9-7-15)21(33)14-32-23(28-29-30-32)37-22-18(25)12-16(31(2)3)13-19(22)26/h6-9,12-13,20H,5,10-11,14H2,1-4H3,(H,27,34).
What are the key properties of 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate has a molecular weight of 567.50 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 18725908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).