tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

C21H27N5O4S — CID 663256

IUPACtert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCN(C)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C21H27N5O4S/c1-21(2,3)30-19(28)23-16(10-13-11-22-15-9-7-6-8-14(13)15)18-24-25-20(29-18)31-12-17(27)26(4)5/h6-9,11,16,22H,10,12H2,1-5H3,(H,23,28)/t16-/m0/s1
InChIKeyBODLXOCESVMLAZ-INIZCTEOSA-N
MW445.55 g/mol
LogP3.54
Rot. Bonds7

About tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 663256) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID663256
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Nametert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCN(C)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C21H27N5O4S/c1-21(2,3)30-19(28)23-16(10-13-11-22-15-9-7-6-8-14(13)15)18-24-25-20(29-18)31-12-17(27)26(4)5/h6-9,11,16,22H,10,12H2,1-5H3,(H,23,28)/t16-/m0/s1
InChIKeyBODLXOCESVMLAZ-INIZCTEOSA-N
XLogP3.54
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate (CID 663256) is tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate is CN(C)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is BODLXOCESVMLAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-21(2,3)30-19(28)23-16(10-13-11-22-15-9-7-6-8-14(13)15)18-24-25-20(29-18)31-12-17(27)26(4)5/h6-9,11,16,22H,10,12H2,1-5H3,(H,23,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 445.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 663256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).