N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

C21H20N4O3S — CID 97446632

IUPACN-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccco1)c1cnc(-c2noc3cc(N4CCCCC4)ccc23)s1
InChIInChI=1S/C21H20N4O3S/c26-20(22-12-15-5-4-10-27-15)18-13-23-21(29-18)19-16-7-6-14(11-17(16)28-24-19)25-8-2-1-3-9-25/h4-7,10-11,13H,1-3,8-9,12H2,(H,22,26)
InChIKeyQRPWRHCXDBHELF-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.46
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 97446632) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID97446632
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccco1)c1cnc(-c2noc3cc(N4CCCCC4)ccc23)s1
InChIInChI=1S/C21H20N4O3S/c26-20(22-12-15-5-4-10-27-15)18-13-23-21(29-18)19-16-7-6-14(11-17(16)28-24-19)25-8-2-1-3-9-25/h4-7,10-11,13H,1-3,8-9,12H2,(H,22,26)
InChIKeyQRPWRHCXDBHELF-UHFFFAOYSA-N
XLogP4.46
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrrolidin-1-yl-[2-(6-pyrrolidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone
CID 97446559
N-cyclopropyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446624
N-ethyl-N-methyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446643
N-butyl-2-[6-(cyclopropylmethylamino)-1,2-benzoxazol-3-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 97526341
(2,6-Dimethylmorpholin-4-yl)-[2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155837586
N-[(5-methylfuran-2-yl)methyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155847549
N-(furan-2-ylmethyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155856773
N-(3-methylbutyl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155857220
N-(3-methylbutan-2-yl)-2-[6-(4-methylpiperazin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155857567
6-(2,5-dimethylthiophen-3-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 17538461
N-(2-methoxyethyl)-N-methyl-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
CID 97446626
(4-Methylpiperazin-1-yl)-[2-(6-pyrrolidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazol-5-yl]methanone
CID 97526316

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (CID 97446632) is N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is O=C(NCc1ccco1)c1cnc(-c2noc3cc(N4CCCCC4)ccc23)s1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is QRPWRHCXDBHELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-20(22-12-15-5-4-10-27-15)18-13-23-21(29-18)19-16-7-6-14(11-17(16)28-24-19)25-8-2-1-3-9-25/h4-7,10-11,13H,1-3,8-9,12H2,(H,22,26).
What are the key properties of N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).