N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide

C28H31FN6O4S — CID 3174605

IUPACN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C28H31FN6O4S/c1-28(2,3)30-27(37)25(18-8-11-20(29)12-9-18)34(16-21-7-6-14-40-21)24(36)17-35-32-26(31-33-35)19-10-13-22(38-4)23(15-19)39-5/h6-15,25H,16-17H2,1-5H3,(H,30,37)
InChIKeyXMCSLAOJTBYQQQ-UHFFFAOYSA-N
MW566.66 g/mol
LogP4.24
Rot. Bonds10

About N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide

N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide (PubChem CID 3174605) has the molecular formula C28H31FN6O4S and a molecular weight of 566.66 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
PubChem CID3174605
Molecular FormulaC28H31FN6O4S
Molecular Weight566.66 g/mol
Exact Mass566.21
IUPAC NameN-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C28H31FN6O4S/c1-28(2,3)30-27(37)25(18-8-11-20(29)12-9-18)34(16-21-7-6-14-40-21)24(36)17-35-32-26(31-33-35)19-10-13-22(38-4)23(15-19)39-5/h6-15,25H,16-17H2,1-5H3,(H,30,37)
InChIKeyXMCSLAOJTBYQQQ-UHFFFAOYSA-N
XLogP4.24
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide
CID 98088127
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 98088238
(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 98088240
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3174680
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179190
(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581267
(2R)-N-tert-butyl-2-(4-hydroxyphenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 25310586
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
CID 40586391
2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide
CID 3178960
N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide
CID 3179057
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40645580
2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3175017

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide (CID 3174605) is N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide?
The InChIKey is XMCSLAOJTBYQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4S/c1-28(2,3)30-27(37)25(18-8-11-20(29)12-9-18)34(16-21-7-6-14-40-21)24(36)17-35-32-26(31-33-35)19-10-13-22(38-4)23(15-19)39-5/h6-15,25H,16-17H2,1-5H3,(H,30,37).
What are the key properties of N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide?
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 566.66 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3174605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).