(3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide

C23H27N5O2S — CID 92728519

IUPAC(3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@@H]2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)c1
InChIInChI=1S/C23H27N5O2S/c1-15-6-4-7-16(12-15)13-24-20(29)17-8-5-11-27(14-17)23-26-28-21(30)18-9-2-3-10-19(18)25-22(28)31-23/h4,6-7,12,17H,2-3,5,8-11,13-14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyZIMUBISBFFZJQC-QGZVFWFLSA-N
MW437.57 g/mol
LogP2.87
Rot. Bonds4

About (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide

(3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 92728519) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
PubChem CID92728519
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@@H]2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)c1
InChIInChI=1S/C23H27N5O2S/c1-15-6-4-7-16(12-15)13-24-20(29)17-8-5-11-27(14-17)23-26-28-21(30)18-9-2-3-10-19(18)25-22(28)31-23/h4,6-7,12,17H,2-3,5,8-11,13-14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyZIMUBISBFFZJQC-QGZVFWFLSA-N
XLogP2.87
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (CID 92728519) is (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is Cc1cccc(CNC(=O)[C@@H]2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)c1.
What is the InChIKey of (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is ZIMUBISBFFZJQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-15-6-4-7-16(12-15)13-24-20(29)17-8-5-11-27(14-17)23-26-28-21(30)18-9-2-3-10-19(18)25-22(28)31-23/h4,6-7,12,17H,2-3,5,8-11,13-14H2,1H3,(H,24,29)/t17-/m1/s1.
What are the key properties of (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
(3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92728519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).