(3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane

C30H36Cl2N4O4S — CID 142601837

IUPAC(3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane
SMILESCC.CSN1CCN(C(=O)N2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(Cl)cc(Cl)c3)CC4)CC2)C1=O
InChIInChI=1S/C28H30Cl2N4O4S.C2H6/c1-31(28(37)38-17-18-13-22(29)16-23(30)14-18)25-6-5-20-3-4-21(15-24(20)25)19-7-9-32(10-8-19)26(35)33-11-12-34(39-2)27(33)36;1-2/h3-4,7,13-16,25H,5-6,8-12,17H2,1-2H3;1-2H3
InChIKeyUCUGSSTVVMQVRZ-UHFFFAOYSA-N
MW619.62 g/mol
LogP7.50
Rot. Bonds5

About (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane

(3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane (PubChem CID 142601837) has the molecular formula C30H36Cl2N4O4S and a molecular weight of 619.62 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane
PubChem CID142601837
Molecular FormulaC30H36Cl2N4O4S
Molecular Weight619.62 g/mol
Exact Mass618.18
IUPAC Name(3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane
SMILESCC.CSN1CCN(C(=O)N2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(Cl)cc(Cl)c3)CC4)CC2)C1=O
InChIInChI=1S/C28H30Cl2N4O4S.C2H6/c1-31(28(37)38-17-18-13-22(29)16-23(30)14-18)25-6-5-20-3-4-21(15-24(20)25)19-7-9-32(10-8-19)26(35)33-11-12-34(39-2)27(33)36;1-2/h3-4,7,13-16,25H,5-6,8-12,17H2,1-2H3;1-2H3
InChIKeyUCUGSSTVVMQVRZ-UHFFFAOYSA-N
XLogP7.50
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane?
The IUPAC name of (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane (CID 142601837) is (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane.
What is the SMILES notation for (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane?
The canonical SMILES for (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane is CC.CSN1CCN(C(=O)N2CC=C(c3ccc4c(c3)C(N(C)C(=O)OCc3cc(Cl)cc(Cl)c3)CC4)CC2)C1=O.
What is the InChIKey of (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane?
The InChIKey is UCUGSSTVVMQVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4S.C2H6/c1-31(28(37)38-17-18-13-22(29)16-23(30)14-18)25-6-5-20-3-4-21(15-24(20)25)19-7-9-32(10-8-19)26(35)33-11-12-34(39-2)27(33)36;1-2/h3-4,7,13-16,25H,5-6,8-12,17H2,1-2H3;1-2H3.
What are the key properties of (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane?
(3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane has a molecular weight of 619.62 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl N-methyl-N-[6-[1-(3-methylsulfanyl-2-oxoimidazolidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;ethane is sourced from PubChem (CID 142601837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).