N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C19H21FN6O2S — CID 118270666

IUPACN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CC[C@@H](Cc2[nH]ncc2NC(=O)c2csc(-c3cccnc3)n2)OC[C@H]1F
InChIInChI=1S/C19H21FN6O2S/c20-13-9-28-12(3-4-14(13)21)6-15-16(8-23-26-15)24-18(27)17-10-29-19(25-17)11-2-1-5-22-7-11/h1-2,5,7-8,10,12-14H,3-4,6,9,21H2,(H,23,26)(H,24,27)/t12-,13+,14+/m0/s1
InChIKeyDAPOWUBKSDVBDA-BFHYXJOUSA-N
MW416.48 g/mol
LogP2.57
Rot. Bonds5

About N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 118270666) has the molecular formula C19H21FN6O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID118270666
Molecular FormulaC19H21FN6O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC NameN-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESN[C@@H]1CC[C@@H](Cc2[nH]ncc2NC(=O)c2csc(-c3cccnc3)n2)OC[C@H]1F
InChIInChI=1S/C19H21FN6O2S/c20-13-9-28-12(3-4-14(13)21)6-15-16(8-23-26-15)24-18(27)17-10-29-19(25-17)11-2-1-5-22-7-11/h1-2,5,7-8,10,12-14H,3-4,6,9,21H2,(H,23,26)(H,24,27)/t12-,13+,14+/m0/s1
InChIKeyDAPOWUBKSDVBDA-BFHYXJOUSA-N
XLogP2.57
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 118269893
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 90072520
N-hydroxy-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 604917
N-(5-chloro-2-methylphenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110650067
N-(2,3-dichlorophenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 110651203
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 90072744
N-(2-formylthiophen-3-yl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 88563034
N-[5-amino-2-[4-(aminomethyl)piperidin-1-yl]phenyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56967516
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 118385175
N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86713901
bis(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 175265157
N-[5-[(2S,5R)-5-aminooxepan-2-yl]-1H-pyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 146243154

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 118270666) is N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is N[C@@H]1CC[C@@H](Cc2[nH]ncc2NC(=O)c2csc(-c3cccnc3)n2)OC[C@H]1F.
What is the InChIKey of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is DAPOWUBKSDVBDA-BFHYXJOUSA-N. The full InChI is InChI=1S/C19H21FN6O2S/c20-13-9-28-12(3-4-14(13)21)6-15-16(8-23-26-15)24-18(27)17-10-29-19(25-17)11-2-1-5-22-7-11/h1-2,5,7-8,10,12-14H,3-4,6,9,21H2,(H,23,26)(H,24,27)/t12-,13+,14+/m0/s1.
What are the key properties of N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?
N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]methyl]-1H-pyrazol-4-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118270666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).