5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C21H24N6OS — CID 143392943

IUPAC5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC1CCCC[C@@H]1n1c(=O)n(Cc2nnc(C3CC3)s2)c2cnc3[nH]ccc3c21
InChIInChI=1S/C21H24N6OS/c1-12-4-2-3-5-15(12)27-18-14-8-9-22-19(14)23-10-16(18)26(21(27)28)11-17-24-25-20(29-17)13-6-7-13/h8-10,12-13,15H,2-7,11H2,1H3,(H,22,23)/t12?,15-/m0/s1
InChIKeyZJHOMZVLONSQNX-CVRLYYSRSA-N
MW408.53 g/mol
LogP4.21
Rot. Bonds4

About 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 143392943) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID143392943
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC1CCCC[C@@H]1n1c(=O)n(Cc2nnc(C3CC3)s2)c2cnc3[nH]ccc3c21
InChIInChI=1S/C21H24N6OS/c1-12-4-2-3-5-15(12)27-18-14-8-9-22-19(14)23-10-16(18)26(21(27)28)11-17-24-25-20(29-17)13-6-7-13/h8-10,12-13,15H,2-7,11H2,1H3,(H,22,23)/t12?,15-/m0/s1
InChIKeyZJHOMZVLONSQNX-CVRLYYSRSA-N
XLogP4.21
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 71221952
3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278297
5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278550
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 58382277
13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
CID 172721372
N-[(1S,3S,4R)-3-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylcyclopentyl]cyclopropanesulfonamide
CID 58557791
3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 59291864
1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 15953429
N-cyclohexyl-4-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 30864319
(E)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide
CID 122362932
12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58557279

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 143392943) is 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CC1CCCC[C@@H]1n1c(=O)n(Cc2nnc(C3CC3)s2)c2cnc3[nH]ccc3c21.
What is the InChIKey of 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is ZJHOMZVLONSQNX-CVRLYYSRSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-12-4-2-3-5-15(12)27-18-14-8-9-22-19(14)23-10-16(18)26(21(27)28)11-17-24-25-20(29-17)13-6-7-13/h8-10,12-13,15H,2-7,11H2,1H3,(H,22,23)/t12?,15-/m0/s1.
What are the key properties of 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 408.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 143392943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).