N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

C22H21N7O3S — CID 55623173

IUPACN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)n2)o1
InChIInChI=1S/C22H21N7O3S/c1-12-17(13(2)29-21(26-12)15(8-23)9-25-29)5-7-20(31)28-22-27-18(11-33-22)19-6-4-16(32-19)10-24-14(3)30/h4,6,9,11H,5,7,10H2,1-3H3,(H,24,30)(H,27,28,31)
InChIKeyJNXUABAGLZZSMT-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.14
Rot. Bonds7

About N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 55623173) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID55623173
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC NameN-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)n2)o1
InChIInChI=1S/C22H21N7O3S/c1-12-17(13(2)29-21(26-12)15(8-23)9-25-29)5-7-20(31)28-22-27-18(11-33-22)19-6-4-16(32-19)10-24-14(3)30/h4,6,9,11H,5,7,10H2,1-3H3,(H,24,30)(H,27,28,31)
InChIKeyJNXUABAGLZZSMT-UHFFFAOYSA-N
XLogP3.14
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 55623173) is N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)n2)o1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is JNXUABAGLZZSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-12-17(13(2)29-21(26-12)15(8-23)9-25-29)5-7-20(31)28-22-27-18(11-33-22)19-6-4-16(32-19)10-24-14(3)30/h4,6,9,11H,5,7,10H2,1-3H3,(H,24,30)(H,27,28,31).
What are the key properties of N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 463.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 55623173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).