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

C21H23F2N7OS — CID 15980473

IUPACN-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
SMILESNCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIInChI=1S/C21H23F2N7OS/c22-21(23)2-7-30(8-3-21)16-1-5-26-18(10-16)29-20-28-13-17(32-20)14-9-15(12-25-11-14)19(31)27-6-4-24/h1,5,9-13H,2-4,6-8,24H2,(H,27,31)(H,26,28,29)
InChIKeyKHXSCCNIHWKJPW-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.27
Rot. Bonds7

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

N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide (PubChem CID 15980473) has the molecular formula C21H23F2N7OS and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
PubChem CID15980473
Molecular FormulaC21H23F2N7OS
Molecular Weight459.53 g/mol
Exact Mass459.17
IUPAC NameN-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
SMILESNCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIInChI=1S/C21H23F2N7OS/c22-21(23)2-7-30(8-3-21)16-1-5-26-18(10-16)29-20-28-13-17(32-20)14-9-15(12-25-11-14)19(31)27-6-4-24/h1,5,9-13H,2-4,6-8,24H2,(H,27,31)(H,26,28,29)
InChIKeyKHXSCCNIHWKJPW-UHFFFAOYSA-N
XLogP3.27
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide (CID 15980473) is N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide is NCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1.
What is the InChIKey of N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide?
The InChIKey is KHXSCCNIHWKJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7OS/c22-21(23)2-7-30(8-3-21)16-1-5-26-18(10-16)29-20-28-13-17(32-20)14-9-15(12-25-11-14)19(31)27-6-4-24/h1,5,9-13H,2-4,6-8,24H2,(H,27,31)(H,26,28,29).
What are the key properties of N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide?
N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 15980473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).