N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

C16H18N6O3S — CID 102461637

IUPACN-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1NC(=O)N=[N+]=[N-]
InChIInChI=1S/C16H18N6O3S/c1-16(2)14(19-15(25)20-21-17)22-12(24)11(13(22)26-16)18-10(23)8-9-6-4-3-5-7-9/h3-7,11,13-14H,8H2,1-2H3,(H,18,23)(H,19,25)/t11-,13-,14-/m1/s1
InChIKeyNMVHXXWDYJEVSV-MRVWCRGKSA-N
MW374.43 g/mol
LogP1.75
Rot. Bonds4

About N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (PubChem CID 102461637) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
PubChem CID102461637
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC NameN-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1NC(=O)N=[N+]=[N-]
InChIInChI=1S/C16H18N6O3S/c1-16(2)14(19-15(25)20-21-17)22-12(24)11(13(22)26-16)18-10(23)8-9-6-4-3-5-7-9/h3-7,11,13-14H,8H2,1-2H3,(H,18,23)(H,19,25)/t11-,13-,14-/m1/s1
InChIKeyNMVHXXWDYJEVSV-MRVWCRGKSA-N
XLogP1.75
TPSA127.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 165367095
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54333091

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The IUPAC name of N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (CID 102461637) is N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1NC(=O)N=[N+]=[N-].
What is the InChIKey of N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The InChIKey is NMVHXXWDYJEVSV-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-16(2)14(19-15(25)20-21-17)22-12(24)11(13(22)26-16)18-10(23)8-9-6-4-3-5-7-9/h3-7,11,13-14H,8H2,1-2H3,(H,18,23)(H,19,25)/t11-,13-,14-/m1/s1.
What are the key properties of N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide has a molecular weight of 374.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is sourced from PubChem (CID 102461637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).