benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate

C24H24N6O6S3 — CID 90163143

About benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate

benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 90163143) has the molecular formula C24H24N6O6S3 and a molecular weight of 588.69 g/mol. Its IUPAC name is benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate
• PubChem CID: 90163143
• Molecular Formula: C24H24N6O6S3
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.09
• IUPAC Name: benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate
• SMILES: O=C(Nc1nnc(CCS(=O)(=O)CCc2nnc(NC(=O)OCc3ccccc3)s2)s1)OCc1ccccc1
• InChI: InChI=1S/C24H24N6O6S3/c31-23(35-15-17-7-3-1-4-8-17)25-21-29-27-19(37-21)11-13-39(33,34)14-12-20-28-30-22(38-20)26-24(32)36-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
• InChIKey: XCLMZWFCHWBTOO-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 162.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate?

The IUPAC name of benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 90163143) is benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate.

What is the SMILES notation for benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate?

The canonical SMILES for benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate is O=C(Nc1nnc(CCS(=O)(=O)CCc2nnc(NC(=O)OCc3ccccc3)s2)s1)OCc1ccccc1.

What is the InChIKey of benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate?

The InChIKey is XCLMZWFCHWBTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O6S3/c31-23(35-15-17-7-3-1-4-8-17)25-21-29-27-19(37-21)11-13-39(33,34)14-12-20-28-30-22(38-20)26-24(32)36-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32).

What are the key properties of benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate?

benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 588.69 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 90163143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).