5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C20H23F2N7OS — CID 53482602

IUPAC5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1
InChIInChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1
InChIKeyJEVIKKKBDOXJFA-NSHDSACASA-N
MW447.52 g/mol
LogP2.97
Rot. Bonds4

About 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 53482602) has the molecular formula C20H23F2N7OS and a molecular weight of 447.52 g/mol. Its IUPAC name is 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID53482602
Molecular FormulaC20H23F2N7OS
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC Name5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1
InChIInChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1
InChIKeyJEVIKKKBDOXJFA-NSHDSACASA-N
XLogP2.97
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 53482602) is 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1.
What is the InChIKey of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JEVIKKKBDOXJFA-NSHDSACASA-N. The full InChI is InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1.
What are the key properties of 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(4S)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53482602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).