N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide

C23H22N6O2S2 — CID 41201832

IUPACN-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1Cc1cccs1)c1ccccc1
InChIInChI=1S/C23H22N6O2S2/c1-16(17-8-3-2-4-9-17)24-22(31)19-11-5-6-12-20(19)25-21(30)15-33-23-26-27-28-29(23)14-18-10-7-13-32-18/h2-13,16H,14-15H2,1H3,(H,24,31)(H,25,30)/t16-/m0/s1
InChIKeyYUMNFEPSBHTFDE-INIZCTEOSA-N
MW478.60 g/mol
LogP4.00
Rot. Bonds9

About N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide

N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide (PubChem CID 41201832) has the molecular formula C23H22N6O2S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
PubChem CID41201832
Molecular FormulaC23H22N6O2S2
Molecular Weight478.60 g/mol
Exact Mass478.12
IUPAC NameN-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1Cc1cccs1)c1ccccc1
InChIInChI=1S/C23H22N6O2S2/c1-16(17-8-3-2-4-9-17)24-22(31)19-11-5-6-12-20(19)25-21(30)15-33-23-26-27-28-29(23)14-18-10-7-13-32-18/h2-13,16H,14-15H2,1H3,(H,24,31)(H,25,30)/t16-/m0/s1
InChIKeyYUMNFEPSBHTFDE-INIZCTEOSA-N
XLogP4.00
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 32711288
2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(1-phenylethyl)benzamide
CID 4880546
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2562636
N-(propan-2-ylcarbamoyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987439
N-[(1R)-1-(furan-2-yl)ethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41142596
N-(5-chloro-2-pyridinyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51244515
2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7595701
N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7352452
2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 41094243
4-chloro-N'-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 46639713
N-[1-(2,4-dichlorophenyl)ethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46639659
2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41048500

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide (CID 41201832) is N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide is C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1Cc1cccs1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is YUMNFEPSBHTFDE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N6O2S2/c1-16(17-8-3-2-4-9-17)24-22(31)19-11-5-6-12-20(19)25-21(30)15-33-23-26-27-28-29(23)14-18-10-7-13-32-18/h2-13,16H,14-15H2,1H3,(H,24,31)(H,25,30)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide?
N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 478.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 41201832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).