(2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone

C17H26F2N4O2S — CID 124991420

IUPAC(2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESCc1nc(N)sc1C(=O)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1
InChIInChI=1S/C17H26F2N4O2S/c1-12-13(26-15(20)21-12)14(24)23-7-2-3-16(25,4-10-23)11-22-8-5-17(18,19)6-9-22/h25H,2-11H2,1H3,(H2,20,21)/t16-/m0/s1
InChIKeyPJGLMWGHJYWKHZ-INIZCTEOSA-N
MW388.48 g/mol
LogP2.12
Rot. Bonds3

About (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone

(2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone (PubChem CID 124991420) has the molecular formula C17H26F2N4O2S and a molecular weight of 388.48 g/mol. Its IUPAC name is (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
PubChem CID124991420
Molecular FormulaC17H26F2N4O2S
Molecular Weight388.48 g/mol
Exact Mass388.17
IUPAC Name(2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
SMILESCc1nc(N)sc1C(=O)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1
InChIInChI=1S/C17H26F2N4O2S/c1-12-13(26-15(20)21-12)14(24)23-7-2-3-16(25,4-10-23)11-22-8-5-17(18,19)6-9-22/h25H,2-11H2,1H3,(H2,20,21)/t16-/m0/s1
InChIKeyPJGLMWGHJYWKHZ-INIZCTEOSA-N
XLogP2.12
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone with MolForge

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Related Compounds

(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyazepan-1-yl]methanone
CID 110123212
1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123482
(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 62793947
1-[4-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 62792562
4-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 62792932
(2-amino-4-methyl-1,3-thiazol-5-yl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107219312
[(4R)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 124966240
1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166142
1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 125022054
(2-amino-4-methyl-1,3-thiazol-5-yl)-(4-tert-butylpiperazin-1-yl)methanone
CID 62793634
(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 104872448
(2-amino-4-methyl-1,3-thiazol-5-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 62793622

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The IUPAC name of (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone (CID 124991420) is (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone.
What is the SMILES notation for (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The canonical SMILES for (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone is Cc1nc(N)sc1C(=O)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1.
What is the InChIKey of (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
The InChIKey is PJGLMWGHJYWKHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26F2N4O2S/c1-12-13(26-15(20)21-12)14(24)23-7-2-3-16(25,4-10-23)11-22-8-5-17(18,19)6-9-22/h25H,2-11H2,1H3,(H2,20,21)/t16-/m0/s1.
What are the key properties of (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone?
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone has a molecular weight of 388.48 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methyl-1,3-thiazol-5-yl)-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone is sourced from PubChem (CID 124991420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).