(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate

C25H26N4O4S — CID 46343210

IUPAC(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate
SMILESCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2s1
InChIInChI=1S/C25H26N4O4S/c1-14-28-29-21(30)9-20(27-24(29)34-14)13-33-22(31)18-3-2-4-19(8-18)26-23(32)25-10-15-5-16(11-25)7-17(6-15)12-25/h2-4,8-9,15-17H,5-7,10-13H2,1H3,(H,26,32)
InChIKeyMQORSSLFTUBAKK-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.97
Rot. Bonds5

About (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate (PubChem CID 46343210) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate.

Molecular Properties

Compound Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate
PubChem CID46343210
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate
SMILESCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2s1
InChIInChI=1S/C25H26N4O4S/c1-14-28-29-21(30)9-20(27-24(29)34-14)13-33-22(31)18-3-2-4-19(8-18)26-23(32)25-10-15-5-16(11-25)7-17(6-15)12-25/h2-4,8-9,15-17H,5-7,10-13H2,1H3,(H,26,32)
InChIKeyMQORSSLFTUBAKK-UHFFFAOYSA-N
XLogP3.97
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-chlorobenzoyl)amino]benzoate
CID 46343207
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(2-fluorobenzoyl)amino]benzoate
CID 46343213
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbenzoate
CID 20946297
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl benzoate
CID 20946285
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(propanoylamino)benzoate
CID 20953102
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-bromobenzoate
CID 20946318
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(2-methylpropanoylamino)benzoate
CID 20953239
N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
CID 46356353
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 46343302
(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(furan-2-carbonylamino)benzoate
CID 20953101
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate
CID 50794144
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate?
The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate (CID 46343210) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate.
What is the SMILES notation for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate?
The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate is Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2s1.
What is the InChIKey of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate?
The InChIKey is MQORSSLFTUBAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-14-28-29-21(30)9-20(27-24(29)34-14)13-33-22(31)18-3-2-4-19(8-18)26-23(32)25-10-15-5-16(11-25)7-17(6-15)12-25/h2-4,8-9,15-17H,5-7,10-13H2,1H3,(H,26,32).
What are the key properties of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate?
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate has a molecular weight of 478.57 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate is sourced from PubChem (CID 46343210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).