(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C16H18N2O2S — CID 96568187

IUPAC(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCCc1cnc(CCNC(=O)[C@@H]2COc3ccccc32)s1
InChIInChI=1S/C16H18N2O2S/c1-2-11-9-18-15(21-11)7-8-17-16(19)13-10-20-14-6-4-3-5-12(13)14/h3-6,9,13H,2,7-8,10H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeyFHLHHTWBVALMOO-CYBMUJFWSA-N
MW302.40 g/mol
LogP2.54
Rot. Bonds5

About (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 96568187) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID96568187
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCCc1cnc(CCNC(=O)[C@@H]2COc3ccccc32)s1
InChIInChI=1S/C16H18N2O2S/c1-2-11-9-18-15(21-11)7-8-17-16(19)13-10-20-14-6-4-3-5-12(13)14/h3-6,9,13H,2,7-8,10H2,1H3,(H,17,19)/t13-/m1/s1
InChIKeyFHLHHTWBVALMOO-CYBMUJFWSA-N
XLogP2.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 96568187) is (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide is CCc1cnc(CCNC(=O)[C@@H]2COc3ccccc32)s1.
What is the InChIKey of (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is FHLHHTWBVALMOO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-11-9-18-15(21-11)7-8-17-16(19)13-10-20-14-6-4-3-5-12(13)14/h3-6,9,13H,2,7-8,10H2,1H3,(H,17,19)/t13-/m1/s1.
What are the key properties of (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 96568187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).