2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide

C24H24ClF2N5OS — CID 166933409

IUPAC2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCc4ccc(Cl)cc4C3)CC2)s1
InChIInChI=1S/C24H24ClF2N5OS/c25-17-2-1-15-3-6-32(14-16(15)9-17)19-4-7-31(8-5-19)24-30-13-22(34-24)23(33)29-12-21-20(27)10-18(26)11-28-21/h1-2,9-11,13,19H,3-8,12,14H2,(H,29,33)
InChIKeyZNYMEQBOVDIGIZ-UHFFFAOYSA-N
MW504.01 g/mol
LogP4.43
Rot. Bonds5

About 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide

2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 166933409) has the molecular formula C24H24ClF2N5OS and a molecular weight of 504.01 g/mol. Its IUPAC name is 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID166933409
Molecular FormulaC24H24ClF2N5OS
Molecular Weight504.01 g/mol
Exact Mass503.14
IUPAC Name2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCc4ccc(Cl)cc4C3)CC2)s1
InChIInChI=1S/C24H24ClF2N5OS/c25-17-2-1-15-3-6-32(14-16(15)9-17)19-4-7-31(8-5-19)24-30-13-22(34-24)23(33)29-12-21-20(27)10-18(26)11-28-21/h1-2,9-11,13,19H,3-8,12,14H2,(H,29,33)
InChIKeyZNYMEQBOVDIGIZ-UHFFFAOYSA-N
XLogP4.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 21137599
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 156735204
US20240000767, Example 113
CID 156735009
US20240000767, Example 103
CID 156735053
US20240000767, Example 133
CID 156735066
US12540134, Example 127
CID 156735214
US20240000767, Example 120
CID 156734998
US20240000767, Example 50
CID 156735008
US20240000767, Example 144
CID 156735018
US20240000767, Example 21
CID 156735028
US20240000767, Example 146
CID 156735046
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 156735054

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide (CID 166933409) is 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide is O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCc4ccc(Cl)cc4C3)CC2)s1.
What is the InChIKey of 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZNYMEQBOVDIGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5OS/c25-17-2-1-15-3-6-32(14-16(15)9-17)19-4-7-31(8-5-19)24-30-13-22(34-24)23(33)29-12-21-20(27)10-18(26)11-28-21/h1-2,9-11,13,19H,3-8,12,14H2,(H,29,33).
What are the key properties of 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide?
2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166933409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).