tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate

C15H21N5O4S2 — CID 163391418

IUPACtert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCN=S(C)(=O)c1ccc(COc2nnc(NC(=O)OC(C)(C)C)s2)nc1
InChIInChI=1S/C15H21N5O4S2/c1-15(2,3)24-13(21)18-12-19-20-14(25-12)23-9-10-6-7-11(8-17-10)26(5,22)16-4/h6-8H,9H2,1-5H3,(H,18,19,21)
InChIKeyPPQYMRRLRCMGFT-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate

tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 163391418) has the molecular formula C15H21N5O4S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID163391418
Molecular FormulaC15H21N5O4S2
Molecular Weight399.50 g/mol
Exact Mass399.10
IUPAC Nametert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCN=S(C)(=O)c1ccc(COc2nnc(NC(=O)OC(C)(C)C)s2)nc1
InChIInChI=1S/C15H21N5O4S2/c1-15(2,3)24-13(21)18-12-19-20-14(25-12)23-9-10-6-7-11(8-17-10)26(5,22)16-4/h6-8H,9H2,1-5H3,(H,18,19,21)
InChIKeyPPQYMRRLRCMGFT-UHFFFAOYSA-N
XLogP2.95
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate with MolForge

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Related Compounds

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(5-methylsulfonyl-2-pyridinyl)methyl carbamate
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CID 143964670
tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
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tert-butyl N-[5-(2-carbamoylphenyl)-1,3-thiazol-2-yl]carbamate
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tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate (CID 163391418) is tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate is CN=S(C)(=O)c1ccc(COc2nnc(NC(=O)OC(C)(C)C)s2)nc1.
What is the InChIKey of tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is PPQYMRRLRCMGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S2/c1-15(2,3)24-13(21)18-12-19-20-14(25-12)23-9-10-6-7-11(8-17-10)26(5,22)16-4/h6-8H,9H2,1-5H3,(H,18,19,21).
What are the key properties of tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate?
tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 399.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[5-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 163391418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).