N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide

C19H22N6O2S2 — CID 118435623

IUPACN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide
SMILESCC#CCn1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)n1
InChIInChI=1S/C19H22N6O2S2/c1-3-4-6-25-7-5-14(24-25)16(26)21-15-10-28-17(22-15)19-11-27-12(2)8-13(19)9-29-18(20)23-19/h5,7,10,12-13H,6,8-9,11H2,1-2H3,(H2,20,23)(H,21,26)/t12-,13-,19-/m0/s1
InChIKeyKCURIJGLRGGXQR-JMERFSKESA-N
MW430.56 g/mol
LogP2.30
Rot. Bonds4

About N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide

N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide (PubChem CID 118435623) has the molecular formula C19H22N6O2S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide
PubChem CID118435623
Molecular FormulaC19H22N6O2S2
Molecular Weight430.56 g/mol
Exact Mass430.12
IUPAC NameN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide
SMILESCC#CCn1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)n1
InChIInChI=1S/C19H22N6O2S2/c1-3-4-6-25-7-5-14(24-25)16(26)21-15-10-28-17(22-15)19-11-27-12(2)8-13(19)9-29-18(20)23-19/h5,7,10,12-13H,6,8-9,11H2,1-2H3,(H2,20,23)(H,21,26)/t12-,13-,19-/m0/s1
InChIKeyKCURIJGLRGGXQR-JMERFSKESA-N
XLogP2.30
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

US9605007, Example 4
CID 118435363
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-(difluoromethyl)-4-methylpyrazole-3-carboxamide
CID 91971333
N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118435366
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-(2-methoxyethyl)pyrazole-3-carboxamide
CID 118435400
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 118435438
US9605007, Example 6
CID 118435455
N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118435457
N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]pyrimidine-4-carboxamide
CID 118435526
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-prop-2-ynylpyrazole-3-carboxamide
CID 118435537
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 118435557
US9744173, Example 4
CID 118435575
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
CID 118435578

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide (CID 118435623) is N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide is CC#CCn1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)n1.
What is the InChIKey of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide?
The InChIKey is KCURIJGLRGGXQR-JMERFSKESA-N. The full InChI is InChI=1S/C19H22N6O2S2/c1-3-4-6-25-7-5-14(24-25)16(26)21-15-10-28-17(22-15)19-11-27-12(2)8-13(19)9-29-18(20)23-19/h5,7,10,12-13H,6,8-9,11H2,1-2H3,(H2,20,23)(H,21,26)/t12-,13-,19-/m0/s1.
What are the key properties of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide?
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-but-2-ynylpyrazole-3-carboxamide is sourced from PubChem (CID 118435623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).