tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate

C29H33N5O5S — CID 123786775

IUPACtert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate
SMILESCNCc1ccc(-c2nnc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NC(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C29H33N5O5S/c1-18(2)40(36,37)23-13-11-20(12-14-23)22-15-24(25(31-17-22)32-28(35)39-29(3,4)5)27-34-33-26(38-27)21-9-7-19(8-10-21)16-30-6/h7-15,17-18,30H,16H2,1-6H3,(H,31,32,35)
InChIKeyNQBRPLZRLRGWAN-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.71
Rot. Bonds8

About tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate

tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate (PubChem CID 123786775) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate
PubChem CID123786775
Molecular FormulaC29H33N5O5S
Molecular Weight563.68 g/mol
Exact Mass563.22
IUPAC Nametert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate
SMILESCNCc1ccc(-c2nnc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NC(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C29H33N5O5S/c1-18(2)40(36,37)23-13-11-20(12-14-23)22-15-24(25(31-17-22)32-28(35)39-29(3,4)5)27-34-33-26(38-27)21-9-7-19(8-10-21)16-30-6/h7-15,17-18,30H,16H2,1-6H3,(H,31,32,35)
InChIKeyNQBRPLZRLRGWAN-UHFFFAOYSA-N
XLogP5.71
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-2-pyridinyl]carbamate
CID 123891463
1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
CID 157382119
N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine
CID 122644850
tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate
CID 167438334
1-[4-[5-[6-(3-fluoro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 159361334
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
CID 126507716
tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 59471855
1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
CID 123337982
tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate
CID 159416198
1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 158306992
4-[5-[4-(methylaminomethyl)phenyl]-1,3-oxazol-2-yl]benzenesulfonic acid
CID 88570500
4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41226892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate (CID 123786775) is tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate is CNCc1ccc(-c2nnc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NC(=O)OC(C)(C)C)o2)cc1.
What is the InChIKey of tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate?
The InChIKey is NQBRPLZRLRGWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-18(2)40(36,37)23-13-11-20(12-14-23)22-15-24(25(31-17-22)32-28(35)39-29(3,4)5)27-34-33-26(38-27)21-9-7-19(8-10-21)16-30-6/h7-15,17-18,30H,16H2,1-6H3,(H,31,32,35).
What are the key properties of tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate?
tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate has a molecular weight of 563.68 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 123786775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).