(E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide

C17H26N4O2S — CID 87638463

IUPAC(E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1csc(N[C@@H]2CCN(CC3CCCCC3)C2)n1)NO
InChIInChI=1S/C17H26N4O2S/c22-16(20-23)7-6-15-12-24-17(19-15)18-14-8-9-21(11-14)10-13-4-2-1-3-5-13/h6-7,12-14,23H,1-5,8-11H2,(H,18,19)(H,20,22)/b7-6+/t14-/m1/s1
InChIKeyGLRDBYCJYKZEJZ-PSKZRQQASA-N
MW350.49 g/mol
LogP2.73
Rot. Bonds6

About (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 87638463) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID87638463
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1csc(N[C@@H]2CCN(CC3CCCCC3)C2)n1)NO
InChIInChI=1S/C17H26N4O2S/c22-16(20-23)7-6-15-12-24-17(19-15)18-14-8-9-21(11-14)10-13-4-2-1-3-5-13/h6-7,12-14,23H,1-5,8-11H2,(H,18,19)(H,20,22)/b7-6+/t14-/m1/s1
InChIKeyGLRDBYCJYKZEJZ-PSKZRQQASA-N
XLogP2.73
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide (CID 87638463) is (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1csc(N[C@@H]2CCN(CC3CCCCC3)C2)n1)NO.
What is the InChIKey of (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is GLRDBYCJYKZEJZ-PSKZRQQASA-N. The full InChI is InChI=1S/C17H26N4O2S/c22-16(20-23)7-6-15-12-24-17(19-15)18-14-8-9-21(11-14)10-13-4-2-1-3-5-13/h6-7,12-14,23H,1-5,8-11H2,(H,18,19)(H,20,22)/b7-6+/t14-/m1/s1.
What are the key properties of (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 350.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-1,3-thiazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87638463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).