[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol

C21H30F2N4O2S2 — CID 145140423

IUPAC[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CSN.Nc1nc(NC2CCCCC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H17F2N3OS.C5H13NOS/c17-10-7-4-8-11(18)12(10)13(22)14-15(19)21-16(23-14)20-9-5-2-1-3-6-9;1-5(2,3-7)4-8-6/h4,7-9H,1-3,5-6,19H2,(H,20,21);7H,3-4,6H2,1-2H3
InChIKeyJYVVHHUJWHYBSG-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.59
Rot. Bonds7

About [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol

[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol (PubChem CID 145140423) has the molecular formula C21H30F2N4O2S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol
PubChem CID145140423
Molecular FormulaC21H30F2N4O2S2
Molecular Weight472.63 g/mol
Exact Mass472.18
IUPAC Name[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CSN.Nc1nc(NC2CCCCC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H17F2N3OS.C5H13NOS/c17-10-7-4-8-11(18)12(10)13(22)14-15(19)21-16(23-14)20-9-5-2-1-3-6-9;1-5(2,3-7)4-8-6/h4,7-9H,1-3,5-6,19H2,(H,20,21);7H,3-4,6H2,1-2H3
InChIKeyJYVVHHUJWHYBSG-UHFFFAOYSA-N
XLogP4.59
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol?
The IUPAC name of [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol (CID 145140423) is [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol.
What is the SMILES notation for [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol?
The canonical SMILES for [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol is CC(C)(CO)CSN.Nc1nc(NC2CCCCC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol?
The InChIKey is JYVVHHUJWHYBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS.C5H13NOS/c17-10-7-4-8-11(18)12(10)13(22)14-15(19)21-16(23-14)20-9-5-2-1-3-6-9;1-5(2,3-7)4-8-6/h4,7-9H,1-3,5-6,19H2,(H,20,21);7H,3-4,6H2,1-2H3.
What are the key properties of [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol?
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol has a molecular weight of 472.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 145140423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).