N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H17F2N3OS — CID 97012993

IUPACN-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@H](c1nccs1)C1CC1)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C17H17F2N3OS/c18-13-3-4-14(19)12-9-22(7-5-11(12)13)17(23)21-15(10-1-2-10)16-20-6-8-24-16/h3-4,6,8,10,15H,1-2,5,7,9H2,(H,21,23)/t15-/m0/s1
InChIKeyVLMBBVXJXUIZPN-HNNXBMFYSA-N
MW349.41 g/mol
LogP3.64
Rot. Bonds3

About N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97012993) has the molecular formula C17H17F2N3OS and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97012993
Molecular FormulaC17H17F2N3OS
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@H](c1nccs1)C1CC1)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C17H17F2N3OS/c18-13-3-4-14(19)12-9-22(7-5-11(12)13)17(23)21-15(10-1-2-10)16-20-6-8-24-16/h3-4,6,8,10,15H,1-2,5,7,9H2,(H,21,23)/t15-/m0/s1
InChIKeyVLMBBVXJXUIZPN-HNNXBMFYSA-N
XLogP3.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97012993) is N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(N[C@H](c1nccs1)C1CC1)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VLMBBVXJXUIZPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F2N3OS/c18-13-3-4-14(19)12-9-22(7-5-11(12)13)17(23)21-15(10-1-2-10)16-20-6-8-24-16/h3-4,6,8,10,15H,1-2,5,7,9H2,(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97012993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).