(3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

C19H21N5O3S — CID 51971783

IUPAC(3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCCCc1nnc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)s1
InChIInChI=1S/C19H21N5O3S/c1-3-4-9-14-21-22-18(28-14)20-17(27)19-11-10-15(25)24(19)13-8-6-5-7-12(13)16(26)23(19)2/h5-8H,3-4,9-11H2,1-2H3,(H,20,22,27)/t19-/m0/s1
InChIKeyNBOPKNGEMNBBSN-IBGZPJMESA-N
MW399.48 g/mol
LogP2.43
Rot. Bonds5

About (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

(3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 51971783) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID51971783
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name(3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCCCc1nnc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)s1
InChIInChI=1S/C19H21N5O3S/c1-3-4-9-14-21-22-18(28-14)20-17(27)19-11-10-15(25)24(19)13-8-6-5-7-12(13)16(26)23(19)2/h5-8H,3-4,9-11H2,1-2H3,(H,20,22,27)/t19-/m0/s1
InChIKeyNBOPKNGEMNBBSN-IBGZPJMESA-N
XLogP2.43
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide with MolForge

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Related Compounds

(3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42093241
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 55606473
ethyl 2-[2-[[(3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51973737
(3aR)-N-(3-methoxyphenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 40789903
(3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51974851
(2-methoxy-2-oxoethyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 26288404
(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51972660
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18203608
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 108744312
[2-(ethylcarbamoylamino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609881
1-amino-N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 119265205
[2-(4-fluoroanilino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609474

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 51971783) is (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is CCCCc1nnc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)s1.
What is the InChIKey of (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is NBOPKNGEMNBBSN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-4-9-14-21-22-18(28-14)20-17(27)19-11-10-15(25)24(19)13-8-6-5-7-12(13)16(26)23(19)2/h5-8H,3-4,9-11H2,1-2H3,(H,20,22,27)/t19-/m0/s1.
What are the key properties of (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
(3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 51971783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).