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

C23H27N5O3S — CID 92728533

IUPAC(3R)-N-[(3-methoxyphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)c1
InChIInChI=1S/C23H27N5O3S/c1-31-17-8-4-6-15(12-17)13-24-20(29)16-7-5-11-27(14-16)23-26-28-21(30)18-9-2-3-10-19(18)25-22(28)32-23/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyGTPCYZSFYPMASK-MRXNPFEDSA-N
MW453.57 g/mol
LogP2.57
Rot. Bonds5

About (3R)-N-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 92728533) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (3R)-N-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
PubChem CID92728533
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(3R)-N-[(3-methoxyphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)c1
InChIInChI=1S/C23H27N5O3S/c1-31-17-8-4-6-15(12-17)13-24-20(29)16-7-5-11-27(14-16)23-26-28-21(30)18-9-2-3-10-19(18)25-22(28)32-23/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyGTPCYZSFYPMASK-MRXNPFEDSA-N
XLogP2.57
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (CID 92728533) is (3R)-N-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is COc1cccc(CNC(=O)[C@@H]2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)c1.
What is the InChIKey of (3R)-N-[(3-methoxyphenyl)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 GTPCYZSFYPMASK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-31-17-8-4-6-15(12-17)13-24-20(29)16-7-5-11-27(14-16)23-26-28-21(30)18-9-2-3-10-19(18)25-22(28)32-23/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3,(H,24,29)/t16-/m1/s1.
What are the key properties of (3R)-N-[(3-methoxyphenyl)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-methoxyphenyl)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 453.57 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-methoxyphenyl)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 92728533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).