tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate

C21H20ClN3O3S — CID 118230889

IUPACtert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
SMILESCc1cc(C(=O)c2ccc(N(C(=O)OC(C)(C)C)c3nncs3)cc2)ccc1Cl
InChIInChI=1S/C21H20ClN3O3S/c1-13-11-15(7-10-17(13)22)18(26)14-5-8-16(9-6-14)25(19-24-23-12-29-19)20(27)28-21(2,3)4/h5-12H,1-4H3
InChIKeyOUTMGZJATIGUSC-UHFFFAOYSA-N
MW429.93 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate

tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 118230889) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
PubChem CID118230889
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Nametert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
SMILESCc1cc(C(=O)c2ccc(N(C(=O)OC(C)(C)C)c3nncs3)cc2)ccc1Cl
InChIInChI=1S/C21H20ClN3O3S/c1-13-11-15(7-10-17(13)22)18(26)14-5-8-16(9-6-14)25(19-24-23-12-29-19)20(27)28-21(2,3)4/h5-12H,1-4H3
InChIKeyOUTMGZJATIGUSC-UHFFFAOYSA-N
XLogP5.80
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-Chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 73295564
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
CID 118233400
(4-Chlorophenyl)[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 73295560
(4-Chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 118230856
tert-butyl N-[4-(dimethylcarbamoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
CID 118230891

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate (CID 118230889) is tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate is Cc1cc(C(=O)c2ccc(N(C(=O)OC(C)(C)C)c3nncs3)cc2)ccc1Cl.
What is the InChIKey of tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is OUTMGZJATIGUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-11-15(7-10-17(13)22)18(26)14-5-8-16(9-6-14)25(19-24-23-12-29-19)20(27)28-21(2,3)4/h5-12H,1-4H3.
What are the key properties of tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate?
tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 429.93 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 118230889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).