N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

C21H24N4O2S — CID 76902793

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
SMILESO=C(CCc1nc2cccnc2s1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H24N4O2S/c26-17(14-25-11-9-15-4-1-2-5-16(15)13-25)12-23-19(27)7-8-20-24-18-6-3-10-22-21(18)28-20/h1-6,10,17,26H,7-9,11-14H2,(H,23,27)
InChIKeyBVLUTDYJUMXXJT-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.16
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (PubChem CID 76902793) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
PubChem CID76902793
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
SMILESO=C(CCc1nc2cccnc2s1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H24N4O2S/c26-17(14-25-11-9-15-4-1-2-5-16(15)13-25)12-23-19(27)7-8-20-24-18-6-3-10-22-21(18)28-20/h1-6,10,17,26H,7-9,11-14H2,(H,23,27)
InChIKeyBVLUTDYJUMXXJT-UHFFFAOYSA-N
XLogP2.16
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-furo[2,3-c]pyridin-2-ylpropanamide
CID 76901650
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
CID 51080085
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426980
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426981
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
(2R)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxypropanamide
CID 90241579
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
CID 138482577

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide (CID 76902793) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is O=C(CCc1nc2cccnc2s1)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?
The InChIKey is BVLUTDYJUMXXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-17(14-25-11-9-15-4-1-2-5-16(15)13-25)12-23-19(27)7-8-20-24-18-6-3-10-22-21(18)28-20/h1-6,10,17,26H,7-9,11-14H2,(H,23,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide has a molecular weight of 396.52 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide is sourced from PubChem (CID 76902793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).