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

C22H23ClFN5O2S — CID 92728581

IUPAC(3R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)[C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C22H23ClFN5O2S/c23-17-10-15(24)8-7-13(17)11-25-19(30)14-4-3-9-28(12-14)22-27-29-20(31)16-5-1-2-6-18(16)26-21(29)32-22/h7-8,10,14H,1-6,9,11-12H2,(H,25,30)/t14-/m1/s1
InChIKeyHCFIDAVGIGWAGQ-CQSZACIVSA-N
MW475.98 g/mol
LogP3.36
Rot. Bonds4

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

(3R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 92728581) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is (3R)-N-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
PubChem CID92728581
Molecular FormulaC22H23ClFN5O2S
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC Name(3R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)[C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C22H23ClFN5O2S/c23-17-10-15(24)8-7-13(17)11-25-19(30)14-4-3-9-28(12-14)22-27-29-20(31)16-5-1-2-6-18(16)26-21(29)32-22/h7-8,10,14H,1-6,9,11-12H2,(H,25,30)/t14-/m1/s1
InChIKeyHCFIDAVGIGWAGQ-CQSZACIVSA-N
XLogP3.36
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[(4-ethylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728604
(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
(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
1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 46378725
(3S)-N-[2-(azepan-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92503905
1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 46378713
(3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92503902
N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610569
N-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893003
(3R)-3-N-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide
CID 97116009
2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 92503900
(3S)-N-[(2,4-difluorophenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125127465

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (CID 92728581) is (3R)-N-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of (3R)-N-[(2-chloro-4-fluorophenyl)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 HCFIDAVGIGWAGQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23ClFN5O2S/c23-17-10-15(24)8-7-13(17)11-25-19(30)14-4-3-9-28(12-14)22-27-29-20(31)16-5-1-2-6-18(16)26-21(29)32-22/h7-8,10,14H,1-6,9,11-12H2,(H,25,30)/t14-/m1/s1.
What are the key properties of (3R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
(3R)-N-[(2-chloro-4-fluorophenyl)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 475.98 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-chloro-4-fluorophenyl)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 92728581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).