tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate

C23H26N4O3S — CID 68690327

IUPACtert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate
SMILESCn1ccnc1SCc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26N4O3S/c1-23(2,3)30-22(29)26-19-8-6-5-7-18(19)25-20(28)17-11-9-16(10-12-17)15-31-21-24-13-14-27(21)4/h5-14H,15H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyRVKFWUFVQFRCHA-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate (PubChem CID 68690327) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate
PubChem CID68690327
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Nametert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate
SMILESCn1ccnc1SCc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H26N4O3S/c1-23(2,3)30-22(29)26-19-8-6-5-7-18(19)25-20(28)17-11-9-16(10-12-17)15-31-21-24-13-14-27(21)4/h5-14H,15H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyRVKFWUFVQFRCHA-UHFFFAOYSA-N
XLogP5.31
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate (CID 68690327) is tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate is Cn1ccnc1SCc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is RVKFWUFVQFRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-23(2,3)30-22(29)26-19-8-6-5-7-18(19)25-20(28)17-11-9-16(10-12-17)15-31-21-24-13-14-27(21)4/h5-14H,15H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 438.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 68690327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).