2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide

C29H30N6O6S2 — CID 138481114

IUPAC2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCCC(C[C@H](C)c1nnc(NC(=O)Cc2cccc3c2OCO3)s1)c1nnc(NC(=O)Cc2cccc3c2OCO3)s1
InChIInChI=1S/C29H30N6O6S2/c1-3-6-19(27-33-35-29(43-27)31-23(37)13-18-8-5-10-21-25(18)41-15-39-21)11-16(2)26-32-34-28(42-26)30-22(36)12-17-7-4-9-20-24(17)40-14-38-20/h4-5,7-10,16,19H,3,6,11-15H2,1-2H3,(H,30,34,36)(H,31,35,37)/t16-,19?/m0/s1
InChIKeySEVKFZFUCFRPQF-UCFFOFKASA-N
MW622.73 g/mol
LogP5.29
Rot. Bonds12

About 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide

2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 138481114) has the molecular formula C29H30N6O6S2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID138481114
Molecular FormulaC29H30N6O6S2
Molecular Weight622.73 g/mol
Exact Mass622.17
IUPAC Name2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCCC(C[C@H](C)c1nnc(NC(=O)Cc2cccc3c2OCO3)s1)c1nnc(NC(=O)Cc2cccc3c2OCO3)s1
InChIInChI=1S/C29H30N6O6S2/c1-3-6-19(27-33-35-29(43-27)31-23(37)13-18-8-5-10-21-25(18)41-15-39-21)11-16(2)26-32-34-28(42-26)30-22(36)12-17-7-4-9-20-24(17)40-14-38-20/h4-5,7-10,16,19H,3,6,11-15H2,1-2H3,(H,30,34,36)(H,31,35,37)/t16-,19?/m0/s1
InChIKeySEVKFZFUCFRPQF-UCFFOFKASA-N
XLogP5.29
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 138481114) is 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide is CCCC(C[C@H](C)c1nnc(NC(=O)Cc2cccc3c2OCO3)s1)c1nnc(NC(=O)Cc2cccc3c2OCO3)s1.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is SEVKFZFUCFRPQF-UCFFOFKASA-N. The full InChI is InChI=1S/C29H30N6O6S2/c1-3-6-19(27-33-35-29(43-27)31-23(37)13-18-8-5-10-21-25(18)41-15-39-21)11-16(2)26-32-34-28(42-26)30-22(36)12-17-7-4-9-20-24(17)40-14-38-20/h4-5,7-10,16,19H,3,6,11-15H2,1-2H3,(H,30,34,36)(H,31,35,37)/t16-,19?/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 622.73 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-N-[5-[(2S)-4-[5-[[2-(1,3-benzodioxol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]heptan-2-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 138481114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).