1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid

C17H23N5O2S — CID 20885090

IUPAC1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1
InChIInChI=1S/C17H23N5O2S/c23-15(24)14-7-4-8-22(14)17-19-18-16(25-17)21-11-9-20(10-12-21)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,23,24)
InChIKeyPVHHUALMMGCAGQ-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.48
Rot. Bonds4

About 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid

1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid (PubChem CID 20885090) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
PubChem CID20885090
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1
InChIInChI=1S/C17H23N5O2S/c23-15(24)14-7-4-8-22(14)17-19-18-16(25-17)21-11-9-20(10-12-21)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,23,24)
InChIKeyPVHHUALMMGCAGQ-UHFFFAOYSA-N
XLogP2.48
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid (CID 20885090) is 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1.
What is the InChIKey of 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The InChIKey is PVHHUALMMGCAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c23-15(24)14-7-4-8-22(14)17-19-18-16(25-17)21-11-9-20(10-12-21)13-5-2-1-3-6-13/h4,7-8,13H,1-3,5-6,9-12H2,(H,23,24).
What are the key properties of 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid has a molecular weight of 361.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 20885090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).