N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

C19H23N5O6S — CID 171342117

IUPACN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESCOCC(NC(=O)C1CCOCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H23N5O6S/c1-29-11-15(20-17(25)13-6-8-30-9-7-13)18(26)21-19-23-22-16(31-19)10-12-2-4-14(5-3-12)24(27)28/h2-5,13,15H,6-11H2,1H3,(H,20,25)(H,21,23,26)
InChIKeyZTUXPKUNPNABDT-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.53
Rot. Bonds9

About N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (PubChem CID 171342117) has the molecular formula C19H23N5O6S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
PubChem CID171342117
Molecular FormulaC19H23N5O6S
Molecular Weight449.49 g/mol
Exact Mass449.14
IUPAC NameN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESCOCC(NC(=O)C1CCOCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H23N5O6S/c1-29-11-15(20-17(25)13-6-8-30-9-7-13)18(26)21-19-23-22-16(31-19)10-12-2-4-14(5-3-12)24(27)28/h2-5,13,15H,6-11H2,1H3,(H,20,25)(H,21,23,26)
InChIKeyZTUXPKUNPNABDT-UHFFFAOYSA-N
XLogP1.53
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (CID 171342117) is N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is COCC(NC(=O)C1CCOCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The InChIKey is ZTUXPKUNPNABDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6S/c1-29-11-15(20-17(25)13-6-8-30-9-7-13)18(26)21-19-23-22-16(31-19)10-12-2-4-14(5-3-12)24(27)28/h2-5,13,15H,6-11H2,1H3,(H,20,25)(H,21,23,26).
What are the key properties of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 171342117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).