N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

C22H27FN6S — CID 155514122

IUPACN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6S/c1-29(2)14-13-26-22-25-12-9-18(27-22)20-19(15-3-5-17(23)6-4-15)28-21(30-20)16-7-10-24-11-8-16/h3-6,9,12,16,24H,7-8,10-11,13-14H2,1-2H3,(H,25,26,27)
InChIKeyZGWDQVVMELTLSM-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.85
Rot. Bonds7

About N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 155514122) has the molecular formula C22H27FN6S and a molecular weight of 426.57 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID155514122
Molecular FormulaC22H27FN6S
Molecular Weight426.57 g/mol
Exact Mass426.20
IUPAC NameN-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6S/c1-29(2)14-13-26-22-25-12-9-18(27-22)20-19(15-3-5-17(23)6-4-15)28-21(30-20)16-7-10-24-11-8-16/h3-6,9,12,16,24H,7-8,10-11,13-14H2,1-2H3,(H,25,26,27)
InChIKeyZGWDQVVMELTLSM-UHFFFAOYSA-N
XLogP3.85
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (CID 155514122) is N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is ZGWDQVVMELTLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6S/c1-29(2)14-13-26-22-25-12-9-18(27-22)20-19(15-3-5-17(23)6-4-15)28-21(30-20)16-7-10-24-11-8-16/h3-6,9,12,16,24H,7-8,10-11,13-14H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?
N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 426.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 155514122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).