(2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide

C25H26N6O3S — CID 1143718

IUPAC(2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1OC
InChIInChI=1S/C25H26N6O3S/c1-3-19(25(33)26-16-18-10-5-4-6-11-18)31(20-12-7-8-13-21(20)34-2)23(32)17-30-28-24(27-29-30)22-14-9-15-35-22/h4-15,19H,3,16-17H2,1-2H3,(H,26,33)/t19-/m0/s1
InChIKeyWHGBJUIWGYRYIW-IBGZPJMESA-N
MW490.59 g/mol
LogP3.54
Rot. Bonds10

About (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide

(2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide (PubChem CID 1143718) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
PubChem CID1143718
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name(2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1OC
InChIInChI=1S/C25H26N6O3S/c1-3-19(25(33)26-16-18-10-5-4-6-11-18)31(20-12-7-8-13-21(20)34-2)23(32)17-30-28-24(27-29-30)22-14-9-15-35-22/h4-15,19H,3,16-17H2,1-2H3,(H,26,33)/t19-/m0/s1
InChIKeyWHGBJUIWGYRYIW-IBGZPJMESA-N
XLogP3.54
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-benzyl-2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
CID 1143716
N-benzyl-2-[cyclohexyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide
CID 3190185
N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
CID 3190200
2-[cyclohexyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-[(4-fluorophenyl)methyl]butanamide
CID 3190262
(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 1144152
(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide
CID 98097239
2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide
CID 3232562
(2S)-N-benzyl-2-(4-chlorophenyl)-2-[cyclopentyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide
CID 1143740
2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide
CID 23913642
(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 1144117
2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 3190272
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40645580

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide?
The IUPAC name of (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide (CID 1143718) is (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide?
The canonical SMILES for (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide is CC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1OC.
What is the InChIKey of (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide?
The InChIKey is WHGBJUIWGYRYIW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-3-19(25(33)26-16-18-10-5-4-6-11-18)31(20-12-7-8-13-21(20)34-2)23(32)17-30-28-24(27-29-30)22-14-9-15-35-22/h4-15,19H,3,16-17H2,1-2H3,(H,26,33)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide?
(2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide has a molecular weight of 490.59 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide is sourced from PubChem (CID 1143718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).