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

C16H17ClF2N6O2S2 — CID 118435457

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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)cs2)CO1
InChIInChI=1S/C16H17ClF2N6O2S2/c1-7-2-8-4-29-15(20)23-16(8,6-27-7)13-22-10(5-28-13)21-12(26)11-9(17)3-25(24-11)14(18)19/h3,5,7-8,14H,2,4,6H2,1H3,(H2,20,23)(H,21,26)/t7-,8-,16?/m0/s1
InChIKeyWKQPDCHFDUEQDH-UBJYMUIPSA-N
MW462.94 g/mol
LogP3.32
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]-4-chloro-1-(difluoromethyl)pyrazole-3-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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 118435457) has the molecular formula C16H17ClF2N6O2S2 and a molecular weight of 462.94 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]-4-chloro-1-(difluoromethyl)pyrazole-3-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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID118435457
Molecular FormulaC16H17ClF2N6O2S2
Molecular Weight462.94 g/mol
Exact Mass462.05
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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)cs2)CO1
InChIInChI=1S/C16H17ClF2N6O2S2/c1-7-2-8-4-29-15(20)23-16(8,6-27-7)13-22-10(5-28-13)21-12(26)11-9(17)3-25(24-11)14(18)19/h3,5,7-8,14H,2,4,6H2,1H3,(H2,20,23)(H,21,26)/t7-,8-,16?/m0/s1
InChIKeyWKQPDCHFDUEQDH-UBJYMUIPSA-N
XLogP3.32
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.32
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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

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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
US9744173, Example 6
CID 118435450
US9605007, Example 6
CID 118435455
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
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
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
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]-1,3-dimethylpyrazole-4-carboxamide
CID 118435390
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-3-carboxamide
CID 118435435

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]-4-chloro-1-(difluoromethyl)pyrazole-3-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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide (CID 118435457) 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]-4-chloro-1-(difluoromethyl)pyrazole-3-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]-4-chloro-1-(difluoromethyl)pyrazole-3-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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide is C[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is WKQPDCHFDUEQDH-UBJYMUIPSA-N. The full InChI is InChI=1S/C16H17ClF2N6O2S2/c1-7-2-8-4-29-15(20)23-16(8,6-27-7)13-22-10(5-28-13)21-12(26)11-9(17)3-25(24-11)14(18)19/h3,5,7-8,14H,2,4,6H2,1H3,(H2,20,23)(H,21,26)/t7-,8-,16?/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]-4-chloro-1-(difluoromethyl)pyrazole-3-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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 3.32, 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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118435457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).