(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone

C19H22N2OS — CID 122562918

IUPAC(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone
SMILESCCC1C=CCN1C(=O)c1cccc(-c2cnc(C(C)C)s2)c1
InChIInChI=1S/C19H22N2OS/c1-4-16-9-6-10-21(16)19(22)15-8-5-7-14(11-15)17-12-20-18(23-17)13(2)3/h5-9,11-13,16H,4,10H2,1-3H3
InChIKeyNVDYTMQBHYSPAJ-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.72
Rot. Bonds4

About (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone

(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone (PubChem CID 122562918) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone
PubChem CID122562918
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone
SMILESCCC1C=CCN1C(=O)c1cccc(-c2cnc(C(C)C)s2)c1
InChIInChI=1S/C19H22N2OS/c1-4-16-9-6-10-21(16)19(22)15-8-5-7-14(11-15)17-12-20-18(23-17)13(2)3/h5-9,11-13,16H,4,10H2,1-3H3
InChIKeyNVDYTMQBHYSPAJ-UHFFFAOYSA-N
XLogP4.72
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-2,5-dihydropyrrol-1-yl)-[4-(1,3-oxazol-5-yl)phenyl]methanone
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[(2S)-2-(aminomethyl)-2,5-dihydropyrrol-1-yl]-phenylmethanone
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[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-morpholin-4-ylmethanone
CID 164638599
[3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]phenyl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 125436432
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5-[3-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-1,3-dihydroindol-2-one
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(3,5-dichloro-4-methoxyphenyl)-(2-ethyl-2,5-dihydropyrrol-1-yl)methanone
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3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
N-[(3R)-1-[4-(2-propan-2-yl-1,3-thiazol-5-yl)benzoyl]pyrrolidin-3-yl]acetamide
CID 125442665
[3-(2-amino-6-methyl-1,3-benzothiazol-5-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 125448338
[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 126445740

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone?
The IUPAC name of (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone (CID 122562918) is (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone.
What is the SMILES notation for (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone?
The canonical SMILES for (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone is CCC1C=CCN1C(=O)c1cccc(-c2cnc(C(C)C)s2)c1.
What is the InChIKey of (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone?
The InChIKey is NVDYTMQBHYSPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-4-16-9-6-10-21(16)19(22)15-8-5-7-14(11-15)17-12-20-18(23-17)13(2)3/h5-9,11-13,16H,4,10H2,1-3H3.
What are the key properties of (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone?
(2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone has a molecular weight of 326.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,5-dihydropyrrol-1-yl)-[3-(2-propan-2-yl-1,3-thiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 122562918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).