benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate

C25H24N4O3S — CID 57453277

IUPACbenzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate
SMILESO=C(NC(C(=O)NCCNc1nsc2ccccc12)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H24N4O3S/c30-24(27-16-15-26-23-20-13-7-8-14-21(20)33-29-23)22(19-11-5-2-6-12-19)28-25(31)32-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,26,29)(H,27,30)(H,28,31)
InChIKeyPNLBWOJMJWEVNQ-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.49
Rot. Bonds9

About benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate

benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 57453277) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate
PubChem CID57453277
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Namebenzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate
SMILESO=C(NC(C(=O)NCCNc1nsc2ccccc12)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H24N4O3S/c30-24(27-16-15-26-23-20-13-7-8-14-21(20)33-29-23)22(19-11-5-2-6-12-19)28-25(31)32-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,26,29)(H,27,30)(H,28,31)
InChIKeyPNLBWOJMJWEVNQ-UHFFFAOYSA-N
XLogP4.49
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide
CID 143285435
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
CID 141350715
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate (CID 57453277) is benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate is O=C(NC(C(=O)NCCNc1nsc2ccccc12)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is PNLBWOJMJWEVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-24(27-16-15-26-23-20-13-7-8-14-21(20)33-29-23)22(19-11-5-2-6-12-19)28-25(31)32-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate?
benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 460.56 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 57453277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).