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

C20H25N5O2S3 — CID 55334076

About 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

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 (PubChem CID 55334076) has the molecular formula C20H25N5O2S3 and a molecular weight of 463.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 55334076
• Molecular Formula: C20H25N5O2S3
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.12
• IUPAC Name: 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
• SMILES: CC(C)Cc1nnc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1
• InChI: InChI=1S/C20H25N5O2S3/c1-11(2)9-16-24-25-20(30-16)23-15(26)7-8-28-10-14-21-18(27)17-12-5-3-4-6-13(12)29-19(17)22-14/h11H,3-10H2,1-2H3,(H,21,22,27)(H,23,25,26)
• InChIKey: JOOKIDHJIOEXSN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)Cc1nnc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1.

What is the InChIKey of 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?

The InChIKey is JOOKIDHJIOEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S3/c1-11(2)9-16-24-25-20(30-16)23-15(26)7-8-28-10-14-21-18(27)17-12-5-3-4-6-13(12)29-19(17)22-14/h11H,3-10H2,1-2H3,(H,21,22,27)(H,23,25,26).

What are the key properties of 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?

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 has a molecular weight of 463.65 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 55334076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).