N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide

C19H22ClN5O5SSi — CID 174342811

About N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 174342811) has the molecular formula C19H22ClN5O5SSi and a molecular weight of 496.02 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
• PubChem CID: 174342811
• Molecular Formula: C19H22ClN5O5SSi
• Molecular Weight: 496.02 g/mol
• Exact Mass: 495.08
• IUPAC Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide
• SMILES: COc1c(NC([SiH3])[C@H]2CC[C@H]2O)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
• InChI: InChI=1S/C19H22ClN5O5SSi/c1-25-6-5-9(20)13(25)16-23-24-19(31-16)22-15(27)12-7-10(14(29-2)18(28)30-12)21-17(32)8-3-4-11(8)26/h5-8,11,17,21,26H,3-4H2,1-2,32H3,(H,22,24,27)/t8-,11+,17?/m0/s1
• InChIKey: IIQPZELQTWKSCT-ACANBVQXSA-N
• XLogP: 1.29
• TPSA: 131.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.02
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide (CID 174342811) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide.

What is the SMILES notation for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide is COc1c(NC([SiH3])[C@H]2CC[C@H]2O)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O.

What is the InChIKey of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide?

The InChIKey is IIQPZELQTWKSCT-ACANBVQXSA-N. The full InChI is InChI=1S/C19H22ClN5O5SSi/c1-25-6-5-9(20)13(25)16-23-24-19(31-16)22-15(27)12-7-10(14(29-2)18(28)30-12)21-17(32)8-3-4-11(8)26/h5-8,11,17,21,26H,3-4H2,1-2,32H3,(H,22,24,27)/t8-,11+,17?/m0/s1.

What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide?

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 496.02 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[[[(1S,2R)-2-hydroxycyclobutyl]-silylmethyl]amino]-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 174342811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).