N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H30F2N6O3S — CID 3805697

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/C27H30F2N6O3S/c28-26(29)38-21-6-4-19(5-7-21)17-31-24(36)22-18-39-25(32-22)20-8-11-34(12-9-20)27(37)35-15-13-33(14-16-35)23-3-1-2-10-30-23/h1-7,10,18,20,26H,8-9,11-17H2,(H,31,36)
InChIKeyINALWSUJBAJXQP-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.19
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3805697) has the molecular formula C27H30F2N6O3S and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3805697
Molecular FormulaC27H30F2N6O3S
Molecular Weight556.64 g/mol
Exact Mass556.21
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/C27H30F2N6O3S/c28-26(29)38-21-6-4-19(5-7-21)17-31-24(36)22-18-39-25(32-22)20-8-11-34(12-9-20)27(37)35-15-13-33(14-16-35)23-3-1-2-10-30-23/h1-7,10,18,20,26H,8-9,11-17H2,(H,31,36)
InChIKeyINALWSUJBAJXQP-UHFFFAOYSA-N
XLogP4.19
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3805697) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccc(OC(F)F)cc1)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is INALWSUJBAJXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3S/c28-26(29)38-21-6-4-19(5-7-21)17-31-24(36)22-18-39-25(32-22)20-8-11-34(12-9-20)27(37)35-15-13-33(14-16-35)23-3-1-2-10-30-23/h1-7,10,18,20,26H,8-9,11-17H2,(H,31,36).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3805697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).