4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide

C15H22BrN3OS — CID 36557381

IUPAC4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1(N2CCSCC2)CCCC1)c1cc(Br)c[nH]1
InChIInChI=1S/C15H22BrN3OS/c16-12-9-13(17-10-12)14(20)18-11-15(3-1-2-4-15)19-5-7-21-8-6-19/h9-10,17H,1-8,11H2,(H,18,20)
InChIKeyQITHKPQHFDPODN-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.87
Rot. Bonds4

About 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 36557381) has the molecular formula C15H22BrN3OS and a molecular weight of 372.33 g/mol. Its IUPAC name is 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID36557381
Molecular FormulaC15H22BrN3OS
Molecular Weight372.33 g/mol
Exact Mass371.07
IUPAC Name4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1(N2CCSCC2)CCCC1)c1cc(Br)c[nH]1
InChIInChI=1S/C15H22BrN3OS/c16-12-9-13(17-10-12)14(20)18-11-15(3-1-2-4-15)19-5-7-21-8-6-19/h9-10,17H,1-8,11H2,(H,18,20)
InChIKeyQITHKPQHFDPODN-UHFFFAOYSA-N
XLogP2.87
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide (CID 36557381) is 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide is O=C(NCC1(N2CCSCC2)CCCC1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is QITHKPQHFDPODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3OS/c16-12-9-13(17-10-12)14(20)18-11-15(3-1-2-4-15)19-5-7-21-8-6-19/h9-10,17H,1-8,11H2,(H,18,20).
What are the key properties of 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 372.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 36557381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).