3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide

C19H23N5O2S2 — CID 24667955

IUPAC3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCCc1nnc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)s1
InChIInChI=1S/C19H23N5O2S2/c1-2-3-4-8-15-23-24-19(28-15)22-14(25)10-9-13-20-17(26)16-11-6-5-7-12(11)27-18(16)21-13/h2-10H2,1H3,(H,20,21,26)(H,22,24,25)
InChIKeyURPWZHIRMUHQQH-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.63
Rot. Bonds8

About 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide

3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 24667955) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID24667955
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCCc1nnc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)s1
InChIInChI=1S/C19H23N5O2S2/c1-2-3-4-8-15-23-24-19(28-15)22-14(25)10-9-13-20-17(26)16-11-6-5-7-12(11)27-18(16)21-13/h2-10H2,1H3,(H,20,21,26)(H,22,24,25)
InChIKeyURPWZHIRMUHQQH-UHFFFAOYSA-N
XLogP3.63
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166184963
N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166214876
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 166193797
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 26881303
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55334076
5-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pentanoic acid
CID 43447250
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265

Frequently Asked Questions

What is the IUPAC name of 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide (CID 24667955) is 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide is CCCCCc1nnc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)s1.
What is the InChIKey of 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is URPWZHIRMUHQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-2-3-4-8-15-23-24-19(28-15)22-14(25)10-9-13-20-17(26)16-11-6-5-7-12(11)27-18(16)21-13/h2-10H2,1H3,(H,20,21,26)(H,22,24,25).
What are the key properties of 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 417.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 24667955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).