tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate

C30H34N4O5S — CID 140694145

About tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate

tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 140694145) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate
• PubChem CID: 140694145
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate
• SMILES: COC(=O)CN[C@@]1(C(=O)OC(C)(C)C)CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
• InChI: InChI=1S/C30H34N4O5S/c1-18(2)38-24-13-12-19(15-20(24)16-31)26-33-34-27(40-26)22-9-7-11-23-21(22)10-8-14-30(23,32-17-25(35)37-6)28(36)39-29(3,4)5/h7,9,11-13,15,18,32H,8,10,14,17H2,1-6H3/t30-/m0/s1
• InChIKey: BQHYERGOLFWNMS-PMERELPUSA-N
• XLogP: 5.17
• TPSA: 123.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate?

The IUPAC name of tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 140694145) is tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate is COC(=O)CN[C@@]1(C(=O)OC(C)(C)C)CCCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21.

What is the InChIKey of tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate?

The InChIKey is BQHYERGOLFWNMS-PMERELPUSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-18(2)38-24-13-12-19(15-20(24)16-31)26-33-34-27(40-26)22-9-7-11-23-21(22)10-8-14-30(23,32-17-25(35)37-6)28(36)39-29(3,4)5/h7,9,11-13,15,18,32H,8,10,14,17H2,1-6H3/t30-/m0/s1.

What are the key properties of tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate?

tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 562.69 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-[(2-methoxy-2-oxoethyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 140694145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).