N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide

C25H27F2N5O2S — CID 164617361

IUPACN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCOc1cccc2c1CN(C1CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC1)CC2
InChIInChI=1S/C25H27F2N5O2S/c1-34-22-4-2-3-16-5-8-32(15-19(16)22)18-6-9-31(10-7-18)25-30-14-23(35-25)24(33)29-13-21-20(27)11-17(26)12-28-21/h2-4,11-12,14,18H,5-10,13,15H2,1H3,(H,29,33)
InChIKeyYBUVVPDQNUYGOE-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.78
Rot. Bonds6

About N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 164617361) has the molecular formula C25H27F2N5O2S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID164617361
Molecular FormulaC25H27F2N5O2S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCOc1cccc2c1CN(C1CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC1)CC2
InChIInChI=1S/C25H27F2N5O2S/c1-34-22-4-2-3-16-5-8-32(15-19(16)22)18-6-9-31(10-7-18)25-30-14-23(35-25)24(33)29-13-21-20(27)11-17(26)12-28-21/h2-4,11-12,14,18H,5-10,13,15H2,1H3,(H,29,33)
InChIKeyYBUVVPDQNUYGOE-UHFFFAOYSA-N
XLogP3.78
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 164617361) is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide is COc1cccc2c1CN(C1CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC1)CC2.
What is the InChIKey of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is YBUVVPDQNUYGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2S/c1-34-22-4-2-3-16-5-8-32(15-19(16)22)18-6-9-31(10-7-18)25-30-14-23(35-25)24(33)29-13-21-20(27)11-17(26)12-28-21/h2-4,11-12,14,18H,5-10,13,15H2,1H3,(H,29,33).
What are the key properties of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164617361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).