N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C25H26N4O4S — CID 57411561

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCc1ccc(NC(=O)N2CCS(=O)(=O)CC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H26N4O4S/c1-16-2-7-21(27-25(31)29-8-10-34(32,33)11-9-29)14-22(16)19-6-5-18-13-23(26-15-20(18)12-19)28-24(30)17-3-4-17/h2,5-7,12-15,17H,3-4,8-11H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyXTKWRNHXJJYHNT-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.82
Rot. Bonds4

About N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 57411561) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID57411561
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCc1ccc(NC(=O)N2CCS(=O)(=O)CC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H26N4O4S/c1-16-2-7-21(27-25(31)29-8-10-34(32,33)11-9-29)14-22(16)19-6-5-18-13-23(26-15-20(18)12-19)28-24(30)17-3-4-17/h2,5-7,12-15,17H,3-4,8-11H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyXTKWRNHXJJYHNT-UHFFFAOYSA-N
XLogP3.82
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 57411561) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is Cc1ccc(NC(=O)N2CCS(=O)(=O)CC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is XTKWRNHXJJYHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-2-7-21(27-25(31)29-8-10-34(32,33)11-9-29)14-22(16)19-6-5-18-13-23(26-15-20(18)12-19)28-24(30)17-3-4-17/h2,5-7,12-15,17H,3-4,8-11H2,1H3,(H,27,31)(H,26,28,30).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 57411561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).