4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine

C33H31F2N13O2S3 — CID 88922262

IUPAC4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCc1ccnc(Nc2nc(-c3cn[nH]c3-c3cccc(N4CCS(=O)(=O)CC4)c3)cs2)n1.Cc1ccnc(Nc2nc(-c3cn[nH]c3C(F)F)cs2)n1
InChIInChI=1S/C21H21N7O2S2.C12H10F2N6S/c1-14-5-6-22-20(24-14)26-21-25-18(13-31-21)17-12-23-27-19(17)15-3-2-4-16(11-15)28-7-9-32(29,30)10-8-28;1-6-2-3-15-11(17-6)19-12-18-8(5-21-12)7-4-16-20-9(7)10(13)14/h2-6,11-13H,7-10H2,1H3,(H,23,27)(H,22,24,25,26);2-5,10H,1H3,(H,16,20)(H,15,17,18,19)
InChIKeyCEVLCXDNKYKRMW-UHFFFAOYSA-N
MW775.90 g/mol
LogP6.59
Rot. Bonds9

About 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine

4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 88922262) has the molecular formula C33H31F2N13O2S3 and a molecular weight of 775.90 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine
PubChem CID88922262
Molecular FormulaC33H31F2N13O2S3
Molecular Weight775.90 g/mol
Exact Mass775.19
IUPAC Name4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine
SMILESCc1ccnc(Nc2nc(-c3cn[nH]c3-c3cccc(N4CCS(=O)(=O)CC4)c3)cs2)n1.Cc1ccnc(Nc2nc(-c3cn[nH]c3C(F)F)cs2)n1
InChIInChI=1S/C21H21N7O2S2.C12H10F2N6S/c1-14-5-6-22-20(24-14)26-21-25-18(13-31-21)17-12-23-27-19(17)15-3-2-4-16(11-15)28-7-9-32(29,30)10-8-28;1-6-2-3-15-11(17-6)19-12-18-8(5-21-12)7-4-16-20-9(7)10(13)14/h2-6,11-13H,7-10H2,1H3,(H,23,27)(H,22,24,25,26);2-5,10H,1H3,(H,16,20)(H,15,17,18,19)
InChIKeyCEVLCXDNKYKRMW-UHFFFAOYSA-N
XLogP6.59
TPSA196.14 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.90
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine (CID 88922262) is 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine is Cc1ccnc(Nc2nc(-c3cn[nH]c3-c3cccc(N4CCS(=O)(=O)CC4)c3)cs2)n1.Cc1ccnc(Nc2nc(-c3cn[nH]c3C(F)F)cs2)n1.
What is the InChIKey of 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine?
The InChIKey is CEVLCXDNKYKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S2.C12H10F2N6S/c1-14-5-6-22-20(24-14)26-21-25-18(13-31-21)17-12-23-27-19(17)15-3-2-4-16(11-15)28-7-9-32(29,30)10-8-28;1-6-2-3-15-11(17-6)19-12-18-8(5-21-12)7-4-16-20-9(7)10(13)14/h2-6,11-13H,7-10H2,1H3,(H,23,27)(H,22,24,25,26);2-5,10H,1H3,(H,16,20)(H,15,17,18,19).
What are the key properties of 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine?
4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 775.90 g/mol, XLogP of 6.59, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine;4-[5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 88922262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).