N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C19H22N4O2S — CID 122244555

IUPACN-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2noc3c2CCCC3)c(C)c1-c1cccs1
InChIInChI=1S/C19H22N4O2S/c1-12-17(16-8-5-11-26-16)13(2)23(21-12)10-9-20-19(24)18-14-6-3-4-7-15(14)25-22-18/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,20,24)
InChIKeyUBDCAHIUXLDPNN-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.53
Rot. Bonds5

About N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 122244555) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID122244555
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCc1nn(CCNC(=O)c2noc3c2CCCC3)c(C)c1-c1cccs1
InChIInChI=1S/C19H22N4O2S/c1-12-17(16-8-5-11-26-16)13(2)23(21-12)10-9-20-19(24)18-14-6-3-4-7-15(14)25-22-18/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,20,24)
InChIKeyUBDCAHIUXLDPNN-UHFFFAOYSA-N
XLogP3.53
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-thiophen-2-ylurea
CID 122244565
2-(2,4-difluorophenyl)-N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
CID 122244550
1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 122244568
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254362
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17253368
N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 122161661
N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 91818068
N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 91787820
N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140744
N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 99627658
N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 121169574
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96530829

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 122244555) is N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is Cc1nn(CCNC(=O)c2noc3c2CCCC3)c(C)c1-c1cccs1.
What is the InChIKey of N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is UBDCAHIUXLDPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-12-17(16-8-5-11-26-16)13(2)23(21-12)10-9-20-19(24)18-14-6-3-4-7-15(14)25-22-18/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,20,24).
What are the key properties of N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 122244555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).