tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate

C26H26ClN5O4S — CID 24957144

IUPACtert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate
SMILESCOc1cc(OC)c(-c2ccnc(NC(=O)OC(C)(C)C)c2)c(-c2nnc(Nc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C26H26ClN5O4S/c1-26(2,3)36-25(33)30-21-12-15(10-11-28-21)22-19(13-18(34-4)14-20(22)35-5)23-31-32-24(37-23)29-17-8-6-16(27)7-9-17/h6-14H,1-5H3,(H,29,32)(H,28,30,33)
InChIKeyTVNYMQQVWSFOKU-UHFFFAOYSA-N
MW540.05 g/mol
LogP7.03
Rot. Bonds7

About tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate (PubChem CID 24957144) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate
PubChem CID24957144
Molecular FormulaC26H26ClN5O4S
Molecular Weight540.05 g/mol
Exact Mass539.14
IUPAC Nametert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate
SMILESCOc1cc(OC)c(-c2ccnc(NC(=O)OC(C)(C)C)c2)c(-c2nnc(Nc3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C26H26ClN5O4S/c1-26(2,3)36-25(33)30-21-12-15(10-11-28-21)22-19(13-18(34-4)14-20(22)35-5)23-31-32-24(37-23)29-17-8-6-16(27)7-9-17/h6-14H,1-5H3,(H,29,32)(H,28,30,33)
InChIKeyTVNYMQQVWSFOKU-UHFFFAOYSA-N
XLogP7.03
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.05
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate (CID 24957144) is tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate is COc1cc(OC)c(-c2ccnc(NC(=O)OC(C)(C)C)c2)c(-c2nnc(Nc3ccc(Cl)cc3)s2)c1.
What is the InChIKey of tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate?
The InChIKey is TVNYMQQVWSFOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/c1-26(2,3)36-25(33)30-21-12-15(10-11-28-21)22-19(13-18(34-4)14-20(22)35-5)23-31-32-24(37-23)29-17-8-6-16(27)7-9-17/h6-14H,1-5H3,(H,29,32)(H,28,30,33).
What are the key properties of tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate has a molecular weight of 540.05 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]-4,6-dimethoxyphenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 24957144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).