N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide

C26H22N4O3S — CID 55489736

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)n1C1CC1)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C26H22N4O3S/c31-24(14-13-23-28-19-6-2-1-5-18(19)26(32)30(23)16-9-10-16)27-15-17-11-12-21(33-17)25-29-20-7-3-4-8-22(20)34-25/h1-8,11-12,16H,9-10,13-15H2,(H,27,31)
InChIKeyIWYVSDFICPDERE-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.85
Rot. Bonds7

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide (PubChem CID 55489736) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
PubChem CID55489736
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)n1C1CC1)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C26H22N4O3S/c31-24(14-13-23-28-19-6-2-1-5-18(19)26(32)30(23)16-9-10-16)27-15-17-11-12-21(33-17)25-29-20-7-3-4-8-22(20)34-25/h1-8,11-12,16H,9-10,13-15H2,(H,27,31)
InChIKeyIWYVSDFICPDERE-UHFFFAOYSA-N
XLogP4.85
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24586287
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46464153
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 52545504
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 55987216
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46455684
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-(9H-xanthen-9-yl)propanamide
CID 56547700
tert-butyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 52545787
(4S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 97084511
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55382643

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide (CID 55489736) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide is O=C(CCc1nc2ccccc2c(=O)n1C1CC1)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide?
The InChIKey is IWYVSDFICPDERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c31-24(14-13-23-28-19-6-2-1-5-18(19)26(32)30(23)16-9-10-16)27-15-17-11-12-21(33-17)25-29-20-7-3-4-8-22(20)34-25/h1-8,11-12,16H,9-10,13-15H2,(H,27,31).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide has a molecular weight of 470.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide is sourced from PubChem (CID 55489736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).