tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate

C16H18N4O2S — CID 59319901

IUPACtert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1
InChIInChI=1S/C16H18N4O2S/c1-16(2,3)22-15(21)18-14-20-19-13(23-14)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,17H,8H2,1-3H3,(H,18,20,21)
InChIKeyULGJMHYWNJGMJW-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate

tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 59319901) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID59319901
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Nametert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1
InChIInChI=1S/C16H18N4O2S/c1-16(2,3)22-15(21)18-14-20-19-13(23-14)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,17H,8H2,1-3H3,(H,18,20,21)
InChIKeyULGJMHYWNJGMJW-UHFFFAOYSA-N
XLogP3.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1303674
2-(1H-indol-3-yl)-N-[5-[4-[5-[[2-(1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165468
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
tert-butyl N-[1-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropyl]carbamate
CID 71851484
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 59319901) is tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1.
What is the InChIKey of tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is ULGJMHYWNJGMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-16(2,3)22-15(21)18-14-20-19-13(23-14)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,17H,8H2,1-3H3,(H,18,20,21).
What are the key properties of tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate?
tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 330.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 59319901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).