N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide

C26H28ClN5O2S — CID 46208865

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCCNC/C=C/C(=O)N1CCc2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)ccc2C1
InChIInChI=1S/C26H28ClN5O2S/c1-3-28-12-5-8-23(33)32-13-11-18-14-20(10-9-19(18)16-32)30-26-29-15-22(35-26)25(34)31-24-17(2)6-4-7-21(24)27/h4-10,14-15,28H,3,11-13,16H2,1-2H3,(H,29,30)(H,31,34)/b8-5+
InChIKeyDCBONXCEWPDNGY-VMPITWQZSA-N
MW510.06 g/mol
LogP5.15
Rot. Bonds8

About N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 46208865) has the molecular formula C26H28ClN5O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID46208865
Molecular FormulaC26H28ClN5O2S
Molecular Weight510.06 g/mol
Exact Mass509.17
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCCNC/C=C/C(=O)N1CCc2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)ccc2C1
InChIInChI=1S/C26H28ClN5O2S/c1-3-28-12-5-8-23(33)32-13-11-18-14-20(10-9-19(18)16-32)30-26-29-15-22(35-26)25(34)31-24-17(2)6-4-7-21(24)27/h4-10,14-15,28H,3,11-13,16H2,1-2H3,(H,29,30)(H,31,34)/b8-5+
InChIKeyDCBONXCEWPDNGY-VMPITWQZSA-N
XLogP5.15
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

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N-(2-chloro-6-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide;propane
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CID 131989212
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-4-id-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;vanadium
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N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
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N-(2-chloro-6-methylphenyl)-2-[[(3Z)-4-piperazin-1-yl-4-(propan-2-ylideneamino)buta-1,3-dien-2-yl]amino]-1,3-thiazole-5-carboxamide;propane
CID 144769576

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide (CID 46208865) is N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide is CCNC/C=C/C(=O)N1CCc2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)ccc2C1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is DCBONXCEWPDNGY-VMPITWQZSA-N. The full InChI is InChI=1S/C26H28ClN5O2S/c1-3-28-12-5-8-23(33)32-13-11-18-14-20(10-9-19(18)16-32)30-26-29-15-22(35-26)25(34)31-24-17(2)6-4-7-21(24)27/h4-10,14-15,28H,3,11-13,16H2,1-2H3,(H,29,30)(H,31,34)/b8-5+.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 510.06 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-[(E)-4-(ethylamino)but-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46208865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).