N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H31N5OS — CID 171753834

IUPACN-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)N2CCc3cc(N4CCNCC4)ccc3C2)n1
InChIInChI=1S/C28H31N5OS/c1-4-28(3,23-8-5-20(2)6-9-23)25-19-35-26(30-25)31-27(34)33-14-11-21-17-24(10-7-22(21)18-33)32-15-12-29-13-16-32/h1,5-10,17,19,29H,11-16,18H2,2-3H3,(H,30,31,34)/t28-/m0/s1
InChIKeyIQVWFWPTDDUJFD-NDEPHWFRSA-N
MW485.66 g/mol
LogP4.39
Rot. Bonds4

About N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 171753834) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID171753834
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC NameN-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)N2CCc3cc(N4CCNCC4)ccc3C2)n1
InChIInChI=1S/C28H31N5OS/c1-4-28(3,23-8-5-20(2)6-9-23)25-19-35-26(30-25)31-27(34)33-14-11-21-17-24(10-7-22(21)18-33)32-15-12-29-13-16-32/h1,5-10,17,19,29H,11-16,18H2,2-3H3,(H,30,31,34)/t28-/m0/s1
InChIKeyIQVWFWPTDDUJFD-NDEPHWFRSA-N
XLogP4.39
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 171753834) is N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is C#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)N2CCc3cc(N4CCNCC4)ccc3C2)n1.
What is the InChIKey of N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is IQVWFWPTDDUJFD-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-4-28(3,23-8-5-20(2)6-9-23)25-19-35-26(30-25)31-27(34)33-14-11-21-17-24(10-7-22(21)18-33)32-15-12-29-13-16-32/h1,5-10,17,19,29H,11-16,18H2,2-3H3,(H,30,31,34)/t28-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 485.66 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 171753834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).