(2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide

C14H17N3O2S — CID 94211452

IUPAC(2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESC=CCCO[C@H](C)C(=O)Nc1nc(-c2ccc[nH]2)cs1
InChIInChI=1S/C14H17N3O2S/c1-3-4-8-19-10(2)13(18)17-14-16-12(9-20-14)11-6-5-7-15-11/h3,5-7,9-10,15H,1,4,8H2,2H3,(H,16,17,18)/t10-/m1/s1
InChIKeyDOVIGQOHMJKRKB-SNVBAGLBSA-N
MW291.38 g/mol
LogP3.06
Rot. Bonds7

About (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide

(2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 94211452) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID94211452
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESC=CCCO[C@H](C)C(=O)Nc1nc(-c2ccc[nH]2)cs1
InChIInChI=1S/C14H17N3O2S/c1-3-4-8-19-10(2)13(18)17-14-16-12(9-20-14)11-6-5-7-15-11/h3,5-7,9-10,15H,1,4,8H2,2H3,(H,16,17,18)/t10-/m1/s1
InChIKeyDOVIGQOHMJKRKB-SNVBAGLBSA-N
XLogP3.06
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenoxy)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
CID 112835127
(2S)-2-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]butanamide
CID 35542167
(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
CID 37012693
N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-2-thiophen-3-ylacetamide
CID 24687215
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethoxy)propanamide
CID 86949975
(2R)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide
CID 94816049
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-prop-2-enoxypropanamide
CID 48847769
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylmethoxypropanamide
CID 46436013
trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 31349965
6-methoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 36537742
N-(2-aminophenyl)-2-but-3-enoxypropanamide;hydrochloride
CID 119422818
2-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 51094859

Frequently Asked Questions

What is the IUPAC name of (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide (CID 94211452) is (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide is C=CCCO[C@H](C)C(=O)Nc1nc(-c2ccc[nH]2)cs1.
What is the InChIKey of (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is DOVIGQOHMJKRKB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-4-8-19-10(2)13(18)17-14-16-12(9-20-14)11-6-5-7-15-11/h3,5-7,9-10,15H,1,4,8H2,2H3,(H,16,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide?
(2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 291.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-but-3-enoxy-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 94211452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).