N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide

C12H12Cl2N4OS — CID 79388665

IUPACN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H12Cl2N4OS/c1-5-6(2-3-15-5)12(19)16-9-7(13)4-8(14)10-11(9)18-20-17-10/h4-6,15H,2-3H2,1H3,(H,16,19)
InChIKeyITNJUEONALERAK-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.66
Rot. Bonds2

About N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide

N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide (PubChem CID 79388665) has the molecular formula C12H12Cl2N4OS and a molecular weight of 331.23 g/mol. Its IUPAC name is N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide
PubChem CID79388665
Molecular FormulaC12H12Cl2N4OS
Molecular Weight331.23 g/mol
Exact Mass330.01
IUPAC NameN-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H12Cl2N4OS/c1-5-6(2-3-15-5)12(19)16-9-7(13)4-8(14)10-11(9)18-20-17-10/h4-6,15H,2-3H2,1H3,(H,16,19)
InChIKeyITNJUEONALERAK-UHFFFAOYSA-N
XLogP3.66
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

2-methyl-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 79382496
N-(6-chloro-8-methylquinolin-5-yl)-2-methylpyrrolidine-3-carboxamide
CID 79378143
N-(2,6-dibromophenyl)-2-methylpyrrolidine-3-carboxamide
CID 107599756
N-(5-bromo-6-chloro-3-pyridinyl)-2-methylpyrrolidine-3-carboxamide
CID 114050445
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79378598
N-(2,4-dimethylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79383626
N-(2-chloro-3-pyridinyl)-2-methylpyrrolidine-3-carboxamide
CID 79388659
2-methyl-N-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 79382752
N-(4-fluorophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382751
methyl 4-methyl-3-[(2-methylpyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 114915617
N-(4-fluoro-2-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79383629
N-(4-bromophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382667

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide (CID 79388665) is N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide is CC1NCCC1C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide?
The InChIKey is ITNJUEONALERAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4OS/c1-5-6(2-3-15-5)12(19)16-9-7(13)4-8(14)10-11(9)18-20-17-10/h4-6,15H,2-3H2,1H3,(H,16,19).
What are the key properties of N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide?
N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide has a molecular weight of 331.23 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 79388665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).