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

C23H24N6O2S — CID 70604954

IUPACN-[(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
SMILESCc1cccc(Cn2nnnc2C2N3C(=O)C(NC(=O)c4ccccc4)[C@H]3SC2(C)C)c1
InChIInChI=1S/C23H24N6O2S/c1-14-8-7-9-15(12-14)13-28-19(25-26-27-28)18-23(2,3)32-22-17(21(31)29(18)22)24-20(30)16-10-5-4-6-11-16/h4-12,17-18,22H,13H2,1-3H3,(H,24,30)/t17?,18?,22-/m1/s1
InChIKeyHTDOMKDBADRJDI-RWWKDMOOSA-N
MW448.55 g/mol
LogP2.56
Rot. Bonds5

About 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

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 (PubChem CID 70604954) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70604954
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-[(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
SMILESCc1cccc(Cn2nnnc2C2N3C(=O)C(NC(=O)c4ccccc4)[C@H]3SC2(C)C)c1
InChIInChI=1S/C23H24N6O2S/c1-14-8-7-9-15(12-14)13-28-19(25-26-27-28)18-23(2,3)32-22-17(21(31)29(18)22)24-20(30)16-10-5-4-6-11-16/h4-12,17-18,22H,13H2,1-3H3,(H,24,30)/t17?,18?,22-/m1/s1
InChIKeyHTDOMKDBADRJDI-RWWKDMOOSA-N
XLogP2.56
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605541
(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-[(4-ethoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(N-[(3-methylphenyl)-phenylmethyl]anilino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70604838
(5R)-6-[[(4-butylphenyl)-diphenylmethyl]amino]-3,3-dimethyl-2-[1-[[4-(3-methylbutyl)phenyl]methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605712
(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
(5R)-6-amino-3,3-dimethyl-2-[1-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one;4-methylbenzenesulfonic acid
CID 88840074
(5R)-6-amino-3,3-dimethyl-2-[1-[(5-methylthiophen-2-yl)methyl]tetrazol-5-yl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70606039
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
(2S,5R,6R)-3,3-dimethyl-6-[[3-(4-methylbenzoyl)benzoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70691490
(5R)-6-[[diphenyl-(4-propan-2-ylphenyl)methyl]amino]-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605084

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cn2nnnc2C2N3C(=O)C(NC(=O)c4ccccc4)[C@H]3SC2(C)C)c1.
What is the InChIKey of 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?
The InChIKey is HTDOMKDBADRJDI-RWWKDMOOSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-14-8-7-9-15(12-14)13-28-19(25-26-27-28)18-23(2,3)32-22-17(21(31)29(18)22)24-20(30)16-10-5-4-6-11-16/h4-12,17-18,22H,13H2,1-3H3,(H,24,30)/t17?,18?,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.55 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70604954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).