N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide

C27H31N3O3S — CID 148645897

IUPACN-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc2c1CCN(Cc1ccc([C@H](C)NC(=O)c3sc(CC(C)=O)nc3C)cc1)C2
InChIInChI=1S/C27H31N3O3S/c1-17(31)14-25-28-19(3)26(34-25)27(32)29-18(2)21-10-8-20(9-11-21)15-30-13-12-23-22(16-30)6-5-7-24(23)33-4/h5-11,18H,12-16H2,1-4H3,(H,29,32)/t18-/m0/s1
InChIKeyNKYFHXGQLKQRRP-SFHVURJKSA-N
MW477.63 g/mol
LogP4.64
Rot. Bonds8

About N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide (PubChem CID 148645897) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide
PubChem CID148645897
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cccc2c1CCN(Cc1ccc([C@H](C)NC(=O)c3sc(CC(C)=O)nc3C)cc1)C2
InChIInChI=1S/C27H31N3O3S/c1-17(31)14-25-28-19(3)26(34-25)27(32)29-18(2)21-10-8-20(9-11-21)15-30-13-12-23-22(16-30)6-5-7-24(23)33-4/h5-11,18H,12-16H2,1-4H3,(H,29,32)/t18-/m0/s1
InChIKeyNKYFHXGQLKQRRP-SFHVURJKSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 118940422
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CID 158315161
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92672000
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 46776239
[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methanamine
CID 145042907
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CID 118940252
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CID 53279578
N-[[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 166718904
4-methyl-2-(morpholin-4-ylmethyl)-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 110387457
2-(methoxymethyl)-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide (CID 148645897) is N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide is COc1cccc2c1CCN(Cc1ccc([C@H](C)NC(=O)c3sc(CC(C)=O)nc3C)cc1)C2.
What is the InChIKey of N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is NKYFHXGQLKQRRP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-17(31)14-25-28-19(3)26(34-25)27(32)29-18(2)21-10-8-20(9-11-21)15-30-13-12-23-22(16-30)6-5-7-24(23)33-4/h5-11,18H,12-16H2,1-4H3,(H,29,32)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 148645897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).