4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide

C18H18F2N6OS — CID 138580178

IUPAC4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(N)C(F)(F)C4)cc3c2)s1
InChIInChI=1S/C18H18F2N6OS/c1-10-24-25-16(28-10)11-2-3-12-8-22-15(7-13(12)6-11)23-17(27)26-5-4-14(21)18(19,20)9-26/h2-3,6-8,14H,4-5,9,21H2,1H3,(H,22,23,27)
InChIKeyHGFLUWAXJKXRDX-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.26
Rot. Bonds2

About 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide

4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (PubChem CID 138580178) has the molecular formula C18H18F2N6OS and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
PubChem CID138580178
Molecular FormulaC18H18F2N6OS
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4CCC(N)C(F)(F)C4)cc3c2)s1
InChIInChI=1S/C18H18F2N6OS/c1-10-24-25-16(28-10)11-2-3-12-8-22-15(7-13(12)6-11)23-17(27)26-5-4-14(21)18(19,20)9-26/h2-3,6-8,14H,4-5,9,21H2,1H3,(H,22,23,27)
InChIKeyHGFLUWAXJKXRDX-UHFFFAOYSA-N
XLogP3.26
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559085
(3S,4S)-3-fluoro-4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559175
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138580150
(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580214
4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559228
(3R,4S)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]piperidine-1-carboxamide
CID 138591346
1-N-cyclobutyl-1-N-methyl-2-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
CID 166954863
(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580269
4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559201
4-(fluoromethyl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 138561837
N-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 142575126
4-(2-fluoroethylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]piperidine-1-carboxamide
CID 138589977

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide (CID 138580178) is 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4CCC(N)C(F)(F)C4)cc3c2)s1.
What is the InChIKey of 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
The InChIKey is HGFLUWAXJKXRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6OS/c1-10-24-25-16(28-10)11-2-3-12-8-22-15(7-13(12)6-11)23-17(27)26-5-4-14(21)18(19,20)9-26/h2-3,6-8,14H,4-5,9,21H2,1H3,(H,22,23,27).
What are the key properties of 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide?
4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-difluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138580178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).