tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C27H30N4O3S — CID 71040803

IUPACtert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NC(=O)OC(C)(C)C)s2)cc1C#N
InChIInChI=1S/C27H30N4O3S/c1-16(2)33-23-13-12-17(14-18(23)15-28)24-30-31-25(35-24)21-10-6-9-20-19(21)8-7-11-22(20)29-26(32)34-27(3,4)5/h6,9-10,12-14,16,22H,7-8,11H2,1-5H3,(H,29,32)/t22-/m0/s1
InChIKeyVJCNDNHMYJAWKD-QFIPXVFZSA-N
MW490.63 g/mol
LogP6.43
Rot. Bonds5

About tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 71040803) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID71040803
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Nametert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NC(=O)OC(C)(C)C)s2)cc1C#N
InChIInChI=1S/C27H30N4O3S/c1-16(2)33-23-13-12-17(14-18(23)15-28)24-30-31-25(35-24)21-10-6-9-20-19(21)8-7-11-22(20)29-26(32)34-27(3,4)5/h6,9-10,12-14,16,22H,7-8,11H2,1-5H3,(H,29,32)/t22-/m0/s1
InChIKeyVJCNDNHMYJAWKD-QFIPXVFZSA-N
XLogP6.43
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane
CID 160615929
tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 123156430
(2S)-2-amino-N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 118460361
tert-butyl N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565325
methyl 2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetate
CID 71040769
N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]cyclopentanecarboxamide
CID 118460431
tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 58367241
(2S)-2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]propanoic acid
CID 139431005
2-amino-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 53233547
5-[5-[(5R)-5-[(1-hydroxy-2-methoxyethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 139438145
5-[5-[(5R)-5-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 118460364
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 123729602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 71040803) is tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@@H]4NC(=O)OC(C)(C)C)s2)cc1C#N.
What is the InChIKey of tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is VJCNDNHMYJAWKD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-16(2)33-23-13-12-17(14-18(23)15-28)24-30-31-25(35-24)21-10-6-9-20-19(21)8-7-11-22(20)29-26(32)34-27(3,4)5/h6,9-10,12-14,16,22H,7-8,11H2,1-5H3,(H,29,32)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 490.63 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 71040803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).