butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate

C19H24Cl2N6O4S — CID 18726310

IUPACbutyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
SMILESCCCCOC(=O)NC(CC)C(=O)Cn1nnnc1Sc1c(Cl)cc(NC(C)=O)cc1Cl
InChIInChI=1S/C19H24Cl2N6O4S/c1-4-6-7-31-19(30)23-15(5-2)16(29)10-27-18(24-25-26-27)32-17-13(20)8-12(9-14(17)21)22-11(3)28/h8-9,15H,4-7,10H2,1-3H3,(H,22,28)(H,23,30)
InChIKeyUFNSCIYSQAHFBG-UHFFFAOYSA-N
MW503.41 g/mol
LogP3.96
Rot. Bonds11

About butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate

butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate (PubChem CID 18726310) has the molecular formula C19H24Cl2N6O4S and a molecular weight of 503.41 g/mol. Its IUPAC name is butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
PubChem CID18726310
Molecular FormulaC19H24Cl2N6O4S
Molecular Weight503.41 g/mol
Exact Mass502.10
IUPAC Namebutyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
SMILESCCCCOC(=O)NC(CC)C(=O)Cn1nnnc1Sc1c(Cl)cc(NC(C)=O)cc1Cl
InChIInChI=1S/C19H24Cl2N6O4S/c1-4-6-7-31-19(30)23-15(5-2)16(29)10-27-18(24-25-26-27)32-17-13(20)8-12(9-14(17)21)22-11(3)28/h8-9,15H,4-7,10H2,1-3H3,(H,22,28)(H,23,30)
InChIKeyUFNSCIYSQAHFBG-UHFFFAOYSA-N
XLogP3.96
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726139
2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18725908
5-[5-(2,6-dichloro-4-methylphenyl)sulfanyltetrazol-1-yl]-3-[2-(4-isocyanophenyl)ethoxycarbonylamino]-4-oxopentanoic acid
CID 18726071
S-(2-phenylethyl) N-[2-oxo-1-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamothioate
CID 18726380
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
2-(4-methoxyphenyl)ethyl N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18725909
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-3-[2-(4-methoxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
CID 22614625
3-(benzylsulfanylcarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxopentanoic acid
CID 18726026
benzyl N-[2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726147
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The IUPAC name of butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate (CID 18726310) is butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The canonical SMILES for butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate is CCCCOC(=O)NC(CC)C(=O)Cn1nnnc1Sc1c(Cl)cc(NC(C)=O)cc1Cl.
What is the InChIKey of butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
The InChIKey is UFNSCIYSQAHFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6O4S/c1-4-6-7-31-19(30)23-15(5-2)16(29)10-27-18(24-25-26-27)32-17-13(20)8-12(9-14(17)21)22-11(3)28/h8-9,15H,4-7,10H2,1-3H3,(H,22,28)(H,23,30).
What are the key properties of butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate?
butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate has a molecular weight of 503.41 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[5-(4-acetamido-2,6-dichlorophenyl)sulfanyltetrazol-1-yl]-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 18726310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).