N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide

C23H29F2N5O5S — CID 171819190

About N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide

N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171819190) has the molecular formula C23H29F2N5O5S and a molecular weight of 525.58 g/mol. Its IUPAC name is N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide
• PubChem CID: 171819190
• Molecular Formula: C23H29F2N5O5S
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide
• SMILES: COc1c(CCC[C@H]2CC[C@@]2(C)OCC(F)F)cc(C(=O)Nc2nnc(/N=C(C)/C=C\N)s2)oc1=O
• InChI: InChI=1S/C23H29F2N5O5S/c1-13(8-10-26)27-21-29-30-22(36-21)28-19(31)16-11-14(18(33-3)20(32)35-16)5-4-6-15-7-9-23(15,2)34-12-17(24)25/h8,10-11,15,17H,4-7,9,12,26H2,1-3H3,(H,28,30,31)/b10-8-,27-13+/t15-,23+/m0/s1
• InChIKey: PHFJVPMJDXZZES-LMDCRELPSA-N
• XLogP: 4.09
• TPSA: 141.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide (CID 171819190) is N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide.

What is the SMILES notation for N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide is COc1c(CCC[C@H]2CC[C@@]2(C)OCC(F)F)cc(C(=O)Nc2nnc(/N=C(C)/C=C\N)s2)oc1=O.

What is the InChIKey of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide?

The InChIKey is PHFJVPMJDXZZES-LMDCRELPSA-N. The full InChI is InChI=1S/C23H29F2N5O5S/c1-13(8-10-26)27-21-29-30-22(36-21)28-19(31)16-11-14(18(33-3)20(32)35-16)5-4-6-15-7-9-23(15,2)34-12-17(24)25/h8,10-11,15,17H,4-7,9,12,26H2,1-3H3,(H,28,30,31)/b10-8-,27-13+/t15-,23+/m0/s1.

What are the key properties of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide?

N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-[3-[(1S,2R)-2-(2,2-difluoroethoxy)-2-methylcyclobutyl]propyl]-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).