2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide

C21H25N5O4S — CID 4667916

IUPAC2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)C1CCCN1C(=O)NC1CCCCC1
InChIInChI=1S/C21H25N5O4S/c27-18(15-7-4-10-26(15)21(28)22-14-5-2-1-3-6-14)23-20-25-24-19(31-20)13-8-9-16-17(11-13)30-12-29-16/h8-9,11,14-15H,1-7,10,12H2,(H,22,28)(H,23,25,27)
InChIKeyIYKMSCPZZRSMFD-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.38
Rot. Bonds4

About 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide

2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide (PubChem CID 4667916) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide
PubChem CID4667916
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)C1CCCN1C(=O)NC1CCCCC1
InChIInChI=1S/C21H25N5O4S/c27-18(15-7-4-10-26(15)21(28)22-14-5-2-1-3-6-14)23-20-25-24-19(31-20)13-8-9-16-17(11-13)30-12-29-16/h8-9,11,14-15H,1-7,10,12H2,(H,22,28)(H,23,25,27)
InChIKeyIYKMSCPZZRSMFD-UHFFFAOYSA-N
XLogP3.38
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide (CID 4667916) is 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide is O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)C1CCCN1C(=O)NC1CCCCC1.
What is the InChIKey of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide?
The InChIKey is IYKMSCPZZRSMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-18(15-7-4-10-26(15)21(28)22-14-5-2-1-3-6-14)23-20-25-24-19(31-20)13-8-9-16-17(11-13)30-12-29-16/h8-9,11,14-15H,1-7,10,12H2,(H,22,28)(H,23,25,27).
What are the key properties of 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide?
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide has a molecular weight of 443.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-cyclohexylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 4667916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).