N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide

C24H29FN6O3S — CID 3179180

IUPACN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
SMILESCC(C)(C)NC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H29FN6O3S/c1-24(2,3)26-23(33)21(19-7-5-13-35-19)30(14-18-6-4-12-34-18)20(32)15-31-28-22(27-29-31)16-8-10-17(25)11-9-16/h5,7-11,13,18,21H,4,6,12,14-15H2,1-3H3,(H,26,33)
InChIKeyOMGIJHYVBFRMHB-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.20
Rot. Bonds8

About N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide

N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide (PubChem CID 3179180) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
PubChem CID3179180
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC NameN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
SMILESCC(C)(C)NC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H29FN6O3S/c1-24(2,3)26-23(33)21(19-7-5-13-35-19)30(14-18-6-4-12-34-18)20(32)15-31-28-22(27-29-31)16-8-10-17(25)11-9-16/h5,7-11,13,18,21H,4,6,12,14-15H2,1-3H3,(H,26,33)
InChIKeyOMGIJHYVBFRMHB-UHFFFAOYSA-N
XLogP3.20
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 40581043
(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 25311331
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-pyridin-4-ylacetamide
CID 40581296
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 40586539
(2R)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 40580964
(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
CID 40580931
N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3180389
(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581267
N-tert-butyl-2-(4-fluorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]acetamide
CID 651396
(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 40581074
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25447305
(2R)-N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-methylphenyl)acetamide
CID 25446712

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide (CID 3179180) is N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide is CC(C)(C)NC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
The InChIKey is OMGIJHYVBFRMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-24(2,3)26-23(33)21(19-7-5-13-35-19)30(14-18-6-4-12-34-18)20(32)15-31-28-22(27-29-31)16-8-10-17(25)11-9-16/h5,7-11,13,18,21H,4,6,12,14-15H2,1-3H3,(H,26,33).
What are the key properties of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide?
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide has a molecular weight of 500.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3179180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).