N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide

C22H24F2N6OS — CID 15980106

IUPACN-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide
SMILESNCCNC(=O)c1cccc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIInChI=1S/C22H24F2N6OS/c23-22(24)5-10-30(11-6-22)17-4-8-26-19(13-17)29-21-28-14-18(32-21)15-2-1-3-16(12-15)20(31)27-9-7-25/h1-4,8,12-14H,5-7,9-11,25H2,(H,27,31)(H,26,28,29)
InChIKeyJBQDYFRBEKDLMG-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.87
Rot. Bonds7

About N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide

N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide (PubChem CID 15980106) has the molecular formula C22H24F2N6OS and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide
PubChem CID15980106
Molecular FormulaC22H24F2N6OS
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC NameN-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide
SMILESNCCNC(=O)c1cccc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIInChI=1S/C22H24F2N6OS/c23-22(24)5-10-30(11-6-22)17-4-8-26-19(13-17)29-21-28-14-18(32-21)15-2-1-3-16(12-15)20(31)27-9-7-25/h1-4,8,12-14H,5-7,9-11,25H2,(H,27,31)(H,26,28,29)
InChIKeyJBQDYFRBEKDLMG-UHFFFAOYSA-N
XLogP3.87
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide (CID 15980106) is N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide is NCCNC(=O)c1cccc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1.
What is the InChIKey of N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide?
The InChIKey is JBQDYFRBEKDLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6OS/c23-22(24)5-10-30(11-6-22)17-4-8-26-19(13-17)29-21-28-14-18(32-21)15-2-1-3-16(12-15)20(31)27-9-7-25/h1-4,8,12-14H,5-7,9-11,25H2,(H,27,31)(H,26,28,29).
What are the key properties of N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide?
N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide has a molecular weight of 458.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 15980106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).