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-cyclopropylpyrazole-4-carboxamide

C18H22N6O2S2 — CID 118435516

IUPACN-[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-cyclopropylpyrazole-4-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cnn(C4CC4)c3)cs2)CO1
InChIInChI=1S/C18H22N6O2S2/c1-10-4-12-7-28-17(19)23-18(12,9-26-10)16-22-14(8-27-16)21-15(25)11-5-20-24(6-11)13-2-3-13/h5-6,8,10,12-13H,2-4,7,9H2,1H3,(H2,19,23)(H,21,25)/t10-,12-,18?/m0/s1
InChIKeyWXZKFRXDHNGWPE-NTMPORJMSA-N
MW418.55 g/mol
LogP2.61
Rot. Bonds4

About 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-cyclopropylpyrazole-4-carboxamide

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-cyclopropylpyrazole-4-carboxamide (PubChem CID 118435516) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 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-cyclopropylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[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-cyclopropylpyrazole-4-carboxamide
PubChem CID118435516
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC NameN-[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-cyclopropylpyrazole-4-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cnn(C4CC4)c3)cs2)CO1
InChIInChI=1S/C18H22N6O2S2/c1-10-4-12-7-28-17(19)23-18(12,9-26-10)16-22-14(8-27-16)21-15(25)11-5-20-24(6-11)13-2-3-13/h5-6,8,10,12-13H,2-4,7,9H2,1H3,(H2,19,23)(H,21,25)/t10-,12-,18?/m0/s1
InChIKeyWXZKFRXDHNGWPE-NTMPORJMSA-N
XLogP2.61
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-cyclopropylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-cyclopropylpyrazole-4-carboxamide?
The IUPAC name of 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-cyclopropylpyrazole-4-carboxamide (CID 118435516) is 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-cyclopropylpyrazole-4-carboxamide.
What is the SMILES notation for 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-cyclopropylpyrazole-4-carboxamide?
The canonical SMILES for 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-cyclopropylpyrazole-4-carboxamide is C[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cnn(C4CC4)c3)cs2)CO1.
What is the InChIKey of 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-cyclopropylpyrazole-4-carboxamide?
The InChIKey is WXZKFRXDHNGWPE-NTMPORJMSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-10-4-12-7-28-17(19)23-18(12,9-26-10)16-22-14(8-27-16)21-15(25)11-5-20-24(6-11)13-2-3-13/h5-6,8,10,12-13H,2-4,7,9H2,1H3,(H2,19,23)(H,21,25)/t10-,12-,18?/m0/s1.
What are the key properties of 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-cyclopropylpyrazole-4-carboxamide?
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-cyclopropylpyrazole-4-carboxamide has a molecular weight of 418.55 g/mol, XLogP of 2.61, 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)-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-cyclopropylpyrazole-4-carboxamide is sourced from PubChem (CID 118435516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).