N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide

C18H20N6O3S2 — CID 55619508

IUPACN'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
SMILESCOc1ccnc(NNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1
InChIInChI=1S/C18H20N6O3S2/c1-27-14-5-7-19-18(22-14)24-23-13(25)6-8-28-9-12-20-16(26)15-10-3-2-4-11(10)29-17(15)21-12/h5,7H,2-4,6,8-9H2,1H3,(H,23,25)(H,19,22,24)(H,20,21,26)
InChIKeyQYKXJTNSFRVWRF-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.04
Rot. Bonds8

About N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide

N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide (PubChem CID 55619508) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide.

Molecular Properties

Compound NameN'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
PubChem CID55619508
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC NameN'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
SMILESCOc1ccnc(NNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1
InChIInChI=1S/C18H20N6O3S2/c1-27-14-5-7-19-18(22-14)24-23-13(25)6-8-28-9-12-20-16(26)15-10-3-2-4-11(10)29-17(15)21-12/h5,7H,2-4,6,8-9H2,1H3,(H,23,25)(H,19,22,24)(H,20,21,26)
InChIKeyQYKXJTNSFRVWRF-UHFFFAOYSA-N
XLogP2.04
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-4-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55539886
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
CID 55333314
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-phenylmethoxypropanamide
CID 32579255
N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 37345534
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 24514320
N-(2-methoxy-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26721897
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
N-[2-(4-chlorophenoxy)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 26663239
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 55963046
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 26721334
N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 42989627

Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide?
The IUPAC name of N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide (CID 55619508) is N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide.
What is the SMILES notation for N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide?
The canonical SMILES for N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide is COc1ccnc(NNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1.
What is the InChIKey of N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide?
The InChIKey is QYKXJTNSFRVWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-27-14-5-7-19-18(22-14)24-23-13(25)6-8-28-9-12-20-16(26)15-10-3-2-4-11(10)29-17(15)21-12/h5,7H,2-4,6,8-9H2,1H3,(H,23,25)(H,19,22,24)(H,20,21,26).
What are the key properties of N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide?
N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide has a molecular weight of 432.53 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide is sourced from PubChem (CID 55619508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).