1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide

C21H33N7OS — CID 22510936

IUPAC1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cccn2-c2nnc(N3CCCCCC3)s2)CC1
InChIInChI=1S/C21H33N7OS/c1-2-25-14-16-26(17-15-25)13-9-22-19(29)18-8-7-12-28(18)21-24-23-20(30-21)27-10-5-3-4-6-11-27/h7-8,12H,2-6,9-11,13-17H2,1H3,(H,22,29)
InChIKeyNESZFMBYQPSAMV-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.08
Rot. Bonds7

About 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide

1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 22510936) has the molecular formula C21H33N7OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
PubChem CID22510936
Molecular FormulaC21H33N7OS
Molecular Weight431.61 g/mol
Exact Mass431.25
IUPAC Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cccn2-c2nnc(N3CCCCCC3)s2)CC1
InChIInChI=1S/C21H33N7OS/c1-2-25-14-16-26(17-15-25)13-9-22-19(29)18-8-7-12-28(18)21-24-23-20(30-21)27-10-5-3-4-6-11-27/h7-8,12H,2-6,9-11,13-17H2,1H3,(H,22,29)
InChIKeyNESZFMBYQPSAMV-UHFFFAOYSA-N
XLogP2.08
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide (CID 22510936) is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide is CCN1CCN(CCNC(=O)c2cccn2-c2nnc(N3CCCCCC3)s2)CC1.
What is the InChIKey of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is NESZFMBYQPSAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7OS/c1-2-25-14-16-26(17-15-25)13-9-22-19(29)18-8-7-12-28(18)21-24-23-20(30-21)27-10-5-3-4-6-11-27/h7-8,12H,2-6,9-11,13-17H2,1H3,(H,22,29).
What are the key properties of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 22510936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).