N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C23H23N5O2S — CID 135870953

IUPACN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESC=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C
InChIInChI=1S/C23H23N5O2S/c1-4-11-28-14(2)12-17(15(28)3)19-13-31-23(25-19)27-21(29)10-9-20-24-18-8-6-5-7-16(18)22(30)26-20/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,26,30)(H,25,27,29)
InChIKeyQDKPCNMGHFOSFM-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.22
Rot. Bonds7

About N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 135870953) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID135870953
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESC=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C
InChIInChI=1S/C23H23N5O2S/c1-4-11-28-14(2)12-17(15(28)3)19-13-31-23(25-19)27-21(29)10-9-20-24-18-8-6-5-7-16(18)22(30)26-20/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,26,30)(H,25,27,29)
InChIKeyQDKPCNMGHFOSFM-UHFFFAOYSA-N
XLogP4.22
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 135870953) is N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is C=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C.
What is the InChIKey of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is QDKPCNMGHFOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-4-11-28-14(2)12-17(15(28)3)19-13-31-23(25-19)27-21(29)10-9-20-24-18-8-6-5-7-16(18)22(30)26-20/h4-8,12-13H,1,9-11H2,2-3H3,(H,24,26,30)(H,25,27,29).
What are the key properties of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 433.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 135870953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).