4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane

C21H32N6O7S — CID 171819047

About 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane

4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane (PubChem CID 171819047) has the molecular formula C21H32N6O7S and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane
• PubChem CID: 171819047
• Molecular Formula: C21H32N6O7S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.21
• IUPAC Name: 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane
• SMILES: C=NN(C(=C)C)c1nnc(NC(=O)c2cc(NC(COC)COC)c(OCCO)c(=O)o2)s1.CC
• InChI: InChI=1S/C19H26N6O7S.C2H6/c1-11(2)25(20-3)19-24-23-18(33-19)22-16(27)14-8-13(21-12(9-29-4)10-30-5)15(17(28)32-14)31-7-6-26;1-2/h8,12,21,26H,1,3,6-7,9-10H2,2,4-5H3,(H,22,23,27);1-2H3
• InChIKey: XHAYZQNKZDRAHB-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 160.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane?

The IUPAC name of 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane (CID 171819047) is 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane.

What is the SMILES notation for 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane?

The canonical SMILES for 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane is C=NN(C(=C)C)c1nnc(NC(=O)c2cc(NC(COC)COC)c(OCCO)c(=O)o2)s1.CC.

What is the InChIKey of 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane?

The InChIKey is XHAYZQNKZDRAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O7S.C2H6/c1-11(2)25(20-3)19-24-23-18(33-19)22-16(27)14-8-13(21-12(9-29-4)10-30-5)15(17(28)32-14)31-7-6-26;1-2/h8,12,21,26H,1,3,6-7,9-10H2,2,4-5H3,(H,22,23,27);1-2H3.

What are the key properties of 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane?

4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane has a molecular weight of 512.59 g/mol, XLogP of 2.17, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dimethoxypropan-2-ylamino)-5-(2-hydroxyethoxy)-N-[5-[(methylideneamino)-prop-1-en-2-ylamino]-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane is sourced from PubChem (CID 171819047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).