N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

C24H26N6O3S — CID 54396969

IUPACN-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
SMILESCOc1ccc(Cn2nnnc2C2N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)cc1
InChIInChI=1S/C24H26N6O3S/c1-24(2)20(21-26-27-28-29(21)14-16-9-11-17(33-3)12-10-16)30-22(32)19(23(30)34-24)25-18(31)13-15-7-5-4-6-8-15/h4-12,19-20,23H,13-14H2,1-3H3,(H,25,31)/t19?,20?,23-/m0/s1
InChIKeyVKRFBPSWELDIIV-XPJNUEMQSA-N
MW478.58 g/mol
LogP2.19
Rot. Bonds7

About N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (PubChem CID 54396969) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
PubChem CID54396969
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC NameN-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
SMILESCOc1ccc(Cn2nnnc2C2N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)cc1
InChIInChI=1S/C24H26N6O3S/c1-24(2)20(21-26-27-28-29(21)14-16-9-11-17(33-3)12-10-16)30-22(32)19(23(30)34-24)25-18(31)13-15-7-5-4-6-8-15/h4-12,19-20,23H,13-14H2,1-3H3,(H,25,31)/t19?,20?,23-/m0/s1
InChIKeyVKRFBPSWELDIIV-XPJNUEMQSA-N
XLogP2.19
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide with MolForge

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Related Compounds

(5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70604890
(5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605688
(5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605541
N-[(5R)-3,3-dimethyl-2-[1-[(3-methylphenyl)methyl]tetrazol-5-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]benzamide
CID 70604954
(5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70606186
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
[5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 70604926
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
(5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605206
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 22797873
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The IUPAC name of N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (CID 54396969) is N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The canonical SMILES for N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is COc1ccc(Cn2nnnc2C2N3C(=O)C(NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)cc1.
What is the InChIKey of N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The InChIKey is VKRFBPSWELDIIV-XPJNUEMQSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-24(2)20(21-26-27-28-29(21)14-16-9-11-17(33-3)12-10-16)30-22(32)19(23(30)34-24)25-18(31)13-15-7-5-4-6-8-15/h4-12,19-20,23H,13-14H2,1-3H3,(H,25,31)/t19?,20?,23-/m0/s1.
What are the key properties of N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide has a molecular weight of 478.58 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is sourced from PubChem (CID 54396969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).