N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide

C22H25Cl2N3OS — CID 177026062

IUPACN-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide
SMILESCSC1CC(C(=O)N(C)Cc2ccc(NC3Cc4ccc(Cl)c(Cl)c4C3)cn2)C1
InChIInChI=1S/C22H25Cl2N3OS/c1-27(22(28)14-8-18(9-14)29-2)12-16-5-4-15(11-25-16)26-17-7-13-3-6-20(23)21(24)19(13)10-17/h3-6,11,14,17-18,26H,7-10,12H2,1-2H3
InChIKeyBQEZXXOTKUHOBP-UHFFFAOYSA-N
MW450.44 g/mol
LogP5.07
Rot. Bonds6

About N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide

N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide (PubChem CID 177026062) has the molecular formula C22H25Cl2N3OS and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide
PubChem CID177026062
Molecular FormulaC22H25Cl2N3OS
Molecular Weight450.44 g/mol
Exact Mass449.11
IUPAC NameN-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide
SMILESCSC1CC(C(=O)N(C)Cc2ccc(NC3Cc4ccc(Cl)c(Cl)c4C3)cn2)C1
InChIInChI=1S/C22H25Cl2N3OS/c1-27(22(28)14-8-18(9-14)29-2)12-16-5-4-15(11-25-16)26-17-7-13-3-6-20(23)21(24)19(13)10-17/h3-6,11,14,17-18,26H,7-10,12H2,1-2H3
InChIKeyBQEZXXOTKUHOBP-UHFFFAOYSA-N
XLogP5.07
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide?
The IUPAC name of N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide (CID 177026062) is N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide?
The canonical SMILES for N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide is CSC1CC(C(=O)N(C)Cc2ccc(NC3Cc4ccc(Cl)c(Cl)c4C3)cn2)C1.
What is the InChIKey of N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide?
The InChIKey is BQEZXXOTKUHOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3OS/c1-27(22(28)14-8-18(9-14)29-2)12-16-5-4-15(11-25-16)26-17-7-13-3-6-20(23)21(24)19(13)10-17/h3-6,11,14,17-18,26H,7-10,12H2,1-2H3.
What are the key properties of N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide?
N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide has a molecular weight of 450.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-3-methylsulfanylcyclobutane-1-carboxamide is sourced from PubChem (CID 177026062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).