5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide

C40H49N7O5S2 — CID 87375975

IUPAC5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide
SMILESN#CCCCC(=O)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1.NC(=O)C(CCC(N)=NO)CC1(c2nc(-c3ccccc3)cs2)CCOCC1
InChIInChI=1S/C20H26N4O3S.C20H23N3O2S/c21-17(24-26)7-6-15(18(22)25)12-20(8-10-27-11-9-20)19-23-16(13-28-19)14-4-2-1-3-5-14;21-11-5-4-8-18(24)22-15-20(9-12-25-13-10-20)19-23-17(14-26-19)16-6-2-1-3-7-16/h1-5,13,15,26H,6-12H2,(H2,21,24)(H2,22,25);1-3,6-7,14H,4-5,8-10,12-13,15H2,(H,22,24)
InChIKeyYFIQBJBZDAIASQ-UHFFFAOYSA-N
MW772.01 g/mol
LogP6.54
Rot. Bonds15

About 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide

5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide (PubChem CID 87375975) has the molecular formula C40H49N7O5S2 and a molecular weight of 772.01 g/mol. Its IUPAC name is 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide.

Molecular Properties

Compound Name5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide
PubChem CID87375975
Molecular FormulaC40H49N7O5S2
Molecular Weight772.01 g/mol
Exact Mass771.32
IUPAC Name5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide
SMILESN#CCCCC(=O)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1.NC(=O)C(CCC(N)=NO)CC1(c2nc(-c3ccccc3)cs2)CCOCC1
InChIInChI=1S/C20H26N4O3S.C20H23N3O2S/c21-17(24-26)7-6-15(18(22)25)12-20(8-10-27-11-9-20)19-23-16(13-28-19)14-4-2-1-3-5-14;21-11-5-4-8-18(24)22-15-20(9-12-25-13-10-20)19-23-17(14-26-19)16-6-2-1-3-7-16/h1-5,13,15,26H,6-12H2,(H2,21,24)(H2,22,25);1-3,6-7,14H,4-5,8-10,12-13,15H2,(H,22,24)
InChIKeyYFIQBJBZDAIASQ-UHFFFAOYSA-N
XLogP6.54
TPSA198.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.01
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide?
The IUPAC name of 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide (CID 87375975) is 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide.
What is the SMILES notation for 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide?
The canonical SMILES for 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide is N#CCCCC(=O)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1.NC(=O)C(CCC(N)=NO)CC1(c2nc(-c3ccccc3)cs2)CCOCC1.
What is the InChIKey of 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide?
The InChIKey is YFIQBJBZDAIASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S.C20H23N3O2S/c21-17(24-26)7-6-15(18(22)25)12-20(8-10-27-11-9-20)19-23-16(13-28-19)14-4-2-1-3-5-14;21-11-5-4-8-18(24)22-15-20(9-12-25-13-10-20)19-23-17(14-26-19)16-6-2-1-3-7-16/h1-5,13,15,26H,6-12H2,(H2,21,24)(H2,22,25);1-3,6-7,14H,4-5,8-10,12-13,15H2,(H,22,24).
What are the key properties of 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide?
5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide has a molecular weight of 772.01 g/mol, XLogP of 6.54, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-hydroxyimino-2-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]pentanamide;4-cyano-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]butanamide is sourced from PubChem (CID 87375975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).