N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide

C22H21N5OS — CID 30406600

IUPACN-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide
SMILESCC(C)c1ccc([C@H](NC(=O)c2cccc(-n3cnnn3)c2)c2cccs2)cc1
InChIInChI=1S/C22H21N5OS/c1-15(2)16-8-10-17(11-9-16)21(20-7-4-12-29-20)24-22(28)18-5-3-6-19(13-18)27-14-23-25-26-27/h3-15,21H,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyVSKLUXXYDXGOBT-NRFANRHFSA-N
MW403.51 g/mol
LogP4.37
Rot. Bonds6

About N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide

N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide (PubChem CID 30406600) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide
PubChem CID30406600
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide
SMILESCC(C)c1ccc([C@H](NC(=O)c2cccc(-n3cnnn3)c2)c2cccs2)cc1
InChIInChI=1S/C22H21N5OS/c1-15(2)16-8-10-17(11-9-16)21(20-7-4-12-29-20)24-22(28)18-5-3-6-19(13-18)27-14-23-25-26-27/h3-15,21H,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyVSKLUXXYDXGOBT-NRFANRHFSA-N
XLogP4.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide
CID 46565137
N-butan-2-yl-3-(tetrazol-1-yl)benzamide
CID 42651210
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 17438634
N-(1-methoxypropan-2-yl)-3-(tetrazol-1-yl)benzamide
CID 47005557
3-(tetrazol-1-yl)-N-(1-thiophen-2-ylethyl)aniline
CID 43683983
3-(tetrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709495
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740
N-[1-[4-(propanoylamino)phenyl]ethyl]-3-(tetrazol-1-yl)benzamide
CID 46436898
N-[(2R)-heptan-2-yl]-3-(tetrazol-1-yl)benzamide
CID 28935486
N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(tetrazol-1-yl)benzamide
CID 51969392
N-[(2R)-4-phenylbutan-2-yl]-3-(tetrazol-1-yl)benzamide
CID 42535237
N-(dicyclopropylmethyl)-3-(tetrazol-1-yl)benzamide
CID 25492900

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide (CID 30406600) is N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide is CC(C)c1ccc([C@H](NC(=O)c2cccc(-n3cnnn3)c2)c2cccs2)cc1.
What is the InChIKey of N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide?
The InChIKey is VSKLUXXYDXGOBT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15(2)16-8-10-17(11-9-16)21(20-7-4-12-29-20)24-22(28)18-5-3-6-19(13-18)27-14-23-25-26-27/h3-15,21H,1-2H3,(H,24,28)/t21-/m0/s1.
What are the key properties of N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide?
N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide has a molecular weight of 403.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 30406600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).