N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H20F2N4O2S — CID 56601135

IUPACN-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@H]1C[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O1
InChIInChI=1S/C21H20F2N4O2S/c1-11-7-12(24)8-18(29-11)13-5-6-25-9-16(13)26-20(28)17-10-30-21(27-17)19-14(22)3-2-4-15(19)23/h2-6,9-12,18H,7-8,24H2,1H3,(H,26,28)/t11-,12+,18-/m0/s1
InChIKeyHXHIIAMSEWXAEJ-IUUKEHGRSA-N
MW430.48 g/mol
LogP4.30
Rot. Bonds4

About N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 56601135) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID56601135
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC NameN-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESC[C@H]1C[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O1
InChIInChI=1S/C21H20F2N4O2S/c1-11-7-12(24)8-18(29-11)13-5-6-25-9-16(13)26-20(28)17-10-30-21(27-17)19-14(22)3-2-4-15(19)23/h2-6,9-12,18H,7-8,24H2,1H3,(H,26,28)/t11-,12+,18-/m0/s1
InChIKeyHXHIIAMSEWXAEJ-IUUKEHGRSA-N
XLogP4.30
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 56601135) is N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is C[C@H]1C[C@@H](N)C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O1.
What is the InChIKey of N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HXHIIAMSEWXAEJ-IUUKEHGRSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-11-7-12(24)8-18(29-11)13-5-6-25-9-16(13)26-20(28)17-10-30-21(27-17)19-14(22)3-2-4-15(19)23/h2-6,9-12,18H,7-8,24H2,1H3,(H,26,28)/t11-,12+,18-/m0/s1.
What are the key properties of N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56601135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).