carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine

C23H21Cl2N5O2S2 — CID 159901637

IUPACcarbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine
SMILESCNc1cc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)ccn1.O=C=O
InChIInChI=1S/C22H21Cl2N5S2.CO2/c1-12(2)30-21-20(15-5-6-17(23)18(24)9-15)27-22(31-21)29-11-16(13(3)28-29)14-7-8-26-19(10-14)25-4;2-1-3/h5-12H,1-4H3,(H,25,26);
InChIKeyNWANCVKECJQZOE-UHFFFAOYSA-N
MW534.49 g/mol
LogP6.63
Rot. Bonds6

About carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine

carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine (PubChem CID 159901637) has the molecular formula C23H21Cl2N5O2S2 and a molecular weight of 534.49 g/mol. Its IUPAC name is carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Namecarbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine
PubChem CID159901637
Molecular FormulaC23H21Cl2N5O2S2
Molecular Weight534.49 g/mol
Exact Mass533.05
IUPAC Namecarbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine
SMILESCNc1cc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)ccn1.O=C=O
InChIInChI=1S/C22H21Cl2N5S2.CO2/c1-12(2)30-21-20(15-5-6-17(23)18(24)9-15)27-22(31-21)29-11-16(13(3)28-29)14-7-8-26-19(10-14)25-4;2-1-3/h5-12H,1-4H3,(H,25,26);
InChIKeyNWANCVKECJQZOE-UHFFFAOYSA-N
XLogP6.63
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 161030188
4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936360
carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 158067079
4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 159221866
4-(3,4-dichlorophenyl)-2-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936252
4-(3,4-dichlorophenyl)-2-[4-(3-ethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 162056707
[4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-5-methyl-1,2-oxazol-3-yl]methanol
CID 140936323
carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
CID 160878637
4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 145200628
2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 140936307
1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde
CID 142366855
1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methyl-4-(2-methylphenyl)pyrazole-5-carbaldehyde;(1-methylpiperidin-4-yl)methanamine
CID 145200574

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine?
The IUPAC name of carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine (CID 159901637) is carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine?
The canonical SMILES for carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine is CNc1cc(-c2cn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)nc2C)ccn1.O=C=O.
What is the InChIKey of carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine?
The InChIKey is NWANCVKECJQZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5S2.CO2/c1-12(2)30-21-20(15-5-6-17(23)18(24)9-15)27-22(31-21)29-11-16(13(3)28-29)14-7-8-26-19(10-14)25-4;2-1-3/h5-12H,1-4H3,(H,25,26);.
What are the key properties of carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine?
carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine has a molecular weight of 534.49 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazol-4-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 159901637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).