(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H23N3O2S — CID 97227693

IUPAC(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1cnc(CCNC(=O)N2CCc3ccccc3[C@H]2CO)s1
InChIInChI=1S/C18H23N3O2S/c1-2-14-11-20-17(24-14)7-9-19-18(23)21-10-8-13-5-3-4-6-15(13)16(21)12-22/h3-6,11,16,22H,2,7-10,12H2,1H3,(H,19,23)/t16-/m1/s1
InChIKeyKTSDMKNILDYRDI-MRXNPFEDSA-N
MW345.47 g/mol
LogP2.55
Rot. Bonds5

About (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97227693) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97227693
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1cnc(CCNC(=O)N2CCc3ccccc3[C@H]2CO)s1
InChIInChI=1S/C18H23N3O2S/c1-2-14-11-20-17(24-14)7-9-19-18(23)21-10-8-13-5-3-4-6-15(13)16(21)12-22/h3-6,11,16,22H,2,7-10,12H2,1H3,(H,19,23)/t16-/m1/s1
InChIKeyKTSDMKNILDYRDI-MRXNPFEDSA-N
XLogP2.55
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97227693) is (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCc1cnc(CCNC(=O)N2CCc3ccccc3[C@H]2CO)s1.
What is the InChIKey of (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KTSDMKNILDYRDI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-14-11-20-17(24-14)7-9-19-18(23)21-10-8-13-5-3-4-6-15(13)16(21)12-22/h3-6,11,16,22H,2,7-10,12H2,1H3,(H,19,23)/t16-/m1/s1.
What are the key properties of (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97227693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).