N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C19H21N3O2S — CID 166415893

IUPACN-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC2Cc2nc(C)cs2)cc1
InChIInChI=1S/C19H21N3O2S/c1-3-17(23)21-15-8-6-14(7-9-15)19(24)22-10-4-5-16(22)11-18-20-13(2)12-25-18/h3,6-9,12,16H,1,4-5,10-11H2,2H3,(H,21,23)
InChIKeyIHFFWTNCZHHSMX-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.42
Rot. Bonds5

About N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166415893) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166415893
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC2Cc2nc(C)cs2)cc1
InChIInChI=1S/C19H21N3O2S/c1-3-17(23)21-15-8-6-14(7-9-15)19(24)22-10-4-5-16(22)11-18-20-13(2)12-25-18/h3,6-9,12,16H,1,4-5,10-11H2,2H3,(H,21,23)
InChIKeyIHFFWTNCZHHSMX-UHFFFAOYSA-N
XLogP3.42
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
N-[4-(2-ethylpyrrolidine-1-carbonyl)phenyl]acetamide
CID 110671105
methyl 2-[1-(4-acetamidobenzoyl)piperidin-2-yl]acetate
CID 60520995
N-[4-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166409111
[(4aR,8aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 124800795
[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 123841527
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
CID 119649898
(2-ethylpyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 84514744
N-[4-hydroxy-3-(2-propylpiperidine-1-carbonyl)phenyl]prop-2-enamide
CID 166408693
3-(4-methyl-1,3-thiazol-2-yl)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110388522
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 56800558

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 166415893) is N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC2Cc2nc(C)cs2)cc1.
What is the InChIKey of N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is IHFFWTNCZHHSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-17(23)21-15-8-6-14(7-9-15)19(24)22-10-4-5-16(22)11-18-20-13(2)12-25-18/h3,6-9,12,16H,1,4-5,10-11H2,2H3,(H,21,23).
What are the key properties of N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 355.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166415893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).