N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C23H22F2N4O2S — CID 56601537

IUPACN-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O[C@H]2CCC[C@H]21
InChIInChI=1S/C23H22F2N4O2S/c24-14-4-2-5-15(25)21(14)23-29-18(11-32-23)22(30)28-17-10-27-8-7-13(17)20-9-16(26)12-3-1-6-19(12)31-20/h2,4-5,7-8,10-12,16,19-20H,1,3,6,9,26H2,(H,28,30)/t12-,16-,19-,20-/m0/s1
InChIKeyUCQKCUZJEGEPLP-IOYAZOKJSA-N
MW456.52 g/mol
LogP4.69
Rot. Bonds4

About N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 56601537) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID56601537
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC NameN-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O[C@H]2CCC[C@H]21
InChIInChI=1S/C23H22F2N4O2S/c24-14-4-2-5-15(25)21(14)23-29-18(11-32-23)22(30)28-17-10-27-8-7-13(17)20-9-16(26)12-3-1-6-19(12)31-20/h2,4-5,7-8,10-12,16,19-20H,1,3,6,9,26H2,(H,28,30)/t12-,16-,19-,20-/m0/s1
InChIKeyUCQKCUZJEGEPLP-IOYAZOKJSA-N
XLogP4.69
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 56601537) is N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is N[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O[C@H]2CCC[C@H]21.
What is the InChIKey of N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UCQKCUZJEGEPLP-IOYAZOKJSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c24-14-4-2-5-15(25)21(14)23-29-18(11-32-23)22(30)28-17-10-27-8-7-13(17)20-9-16(26)12-3-1-6-19(12)31-20/h2,4-5,7-8,10-12,16,19-20H,1,3,6,9,26H2,(H,28,30)/t12-,16-,19-,20-/m0/s1.
What are the key properties of N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4S,4aS,7aS)-4-amino-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56601537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).