(Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide

C26H36N4O4S — CID 91198286

IUPAC(Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide
SMILESCC(=O)c1nc(-c2ccc(C(C)(C)O)cc2)sc1N=C(N)/C=C\CC(C)C(CO)N1CCOCC1
InChIInChI=1S/C26H36N4O4S/c1-17(21(16-31)30-12-14-34-15-13-30)6-5-7-22(27)28-25-23(18(2)32)29-24(35-25)19-8-10-20(11-9-19)26(3,4)33/h5,7-11,17,21,31,33H,6,12-16H2,1-4H3,(H2,27,28)/b7-5-
InChIKeyKVIUZXJBNHSIIN-ALCCZGGFSA-N
MW500.67 g/mol
LogP3.50
Rot. Bonds10

About (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide

(Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide (PubChem CID 91198286) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide
PubChem CID91198286
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name(Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide
SMILESCC(=O)c1nc(-c2ccc(C(C)(C)O)cc2)sc1N=C(N)/C=C\CC(C)C(CO)N1CCOCC1
InChIInChI=1S/C26H36N4O4S/c1-17(21(16-31)30-12-14-34-15-13-30)6-5-7-22(27)28-25-23(18(2)32)29-24(35-25)19-8-10-20(11-9-19)26(3,4)33/h5,7-11,17,21,31,33H,6,12-16H2,1-4H3,(H2,27,28)/b7-5-
InChIKeyKVIUZXJBNHSIIN-ALCCZGGFSA-N
XLogP3.50
TPSA121.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide?
The IUPAC name of (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide (CID 91198286) is (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide.
What is the SMILES notation for (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide?
The canonical SMILES for (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide is CC(=O)c1nc(-c2ccc(C(C)(C)O)cc2)sc1N=C(N)/C=C\CC(C)C(CO)N1CCOCC1.
What is the InChIKey of (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide?
The InChIKey is KVIUZXJBNHSIIN-ALCCZGGFSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-17(21(16-31)30-12-14-34-15-13-30)6-5-7-22(27)28-25-23(18(2)32)29-24(35-25)19-8-10-20(11-9-19)26(3,4)33/h5,7-11,17,21,31,33H,6,12-16H2,1-4H3,(H2,27,28)/b7-5-.
What are the key properties of (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide?
(Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide has a molecular weight of 500.67 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[4-acetyl-2-[4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-5-yl]-7-hydroxy-5-methyl-6-morpholin-4-ylhept-2-enimidamide is sourced from PubChem (CID 91198286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).