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Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate

C21H21N3O3S2 — CID 55964799

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2ccccc2SCc2csc(C)n2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-14-23-17(12-28-14)13-29-19-6-4-3-5-18(19)20(25)22-11-15-7-9-16(10-8-15)24-21(26)27-2/h3-10,12H,11,13H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyOOVDZSRFURURAM-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.85
Rot. Bonds7

About Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate

Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate (PubChem CID 55964799) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound NameMethyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate
PubChem CID55964799
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Namemethyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2ccccc2SCc2csc(C)n2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-14-23-17(12-28-14)13-29-19-6-4-3-5-18(19)20(25)22-11-15-7-9-16(10-8-15)24-21(26)27-2/h3-10,12H,11,13H2,1-2H3,(H,22,25)(H,24,26)
InChIKeyOOVDZSRFURURAM-UHFFFAOYSA-N
XLogP4.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate (CID 55964799) is methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)c2ccccc2SCc2csc(C)n2)cc1.
What is the InChIKey of Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate?
The InChIKey is OOVDZSRFURURAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-14-23-17(12-28-14)13-29-19-6-4-3-5-18(19)20(25)22-11-15-7-9-16(10-8-15)24-21(26)27-2/h3-10,12H,11,13H2,1-2H3,(H,22,25)(H,24,26).
What are the key properties of Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate?
Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate has a molecular weight of 427.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 55964799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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