N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide

C21H18ClN5O3S — CID 43036583

IUPACN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)o1
InChIInChI=1S/C21H18ClN5O3S/c1-12-18(19(22)27(26-12)14-6-4-3-5-7-14)20(29)25-21-24-16(11-31-21)17-9-8-15(30-17)10-23-13(2)28/h3-9,11H,10H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyXRXVWAVGICDUCH-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.44
Rot. Bonds6

About N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide

N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 43036583) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID43036583
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)o1
InChIInChI=1S/C21H18ClN5O3S/c1-12-18(19(22)27(26-12)14-6-4-3-5-7-14)20(29)25-21-24-16(11-31-21)17-9-8-15(30-17)10-23-13(2)28/h3-9,11H,10H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyXRXVWAVGICDUCH-UHFFFAOYSA-N
XLogP4.44
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(furan-2-yl)-1-phenylpyrazole-5-carboxamide
CID 24586199
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 43034340
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 119696349
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 24644942
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-phenoxybenzamide
CID 24570801
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 51263111
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 42378438
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-2-hydroxybenzamide
CID 18127839
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 17398403
N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 24570788
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 51263114
(E)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 27297928

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide (CID 43036583) is N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide is CC(=O)NCc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)o1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is XRXVWAVGICDUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-12-18(19(22)27(26-12)14-6-4-3-5-7-14)20(29)25-21-24-16(11-31-21)17-9-8-15(30-17)10-23-13(2)28/h3-9,11H,10H2,1-2H3,(H,23,28)(H,24,25,29).
What are the key properties of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 455.93 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 43036583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).