2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole

C21H30BrN7S — CID 58430491

IUPAC2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESBrc1cnc(N2CCC[C@H](c3nnc(N4CCC(N5CCCCC5)CC4)s3)C2)nc1
InChIInChI=1S/C21H30BrN7S/c22-17-13-23-20(24-14-17)29-10-4-5-16(15-29)19-25-26-21(30-19)28-11-6-18(7-12-28)27-8-2-1-3-9-27/h13-14,16,18H,1-12,15H2/t16-/m0/s1
InChIKeyXLCFNBARXJDRLP-INIZCTEOSA-N
MW492.49 g/mol
LogP3.93
Rot. Bonds4

About 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole

2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 58430491) has the molecular formula C21H30BrN7S and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID58430491
Molecular FormulaC21H30BrN7S
Molecular Weight492.49 g/mol
Exact Mass491.15
IUPAC Name2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESBrc1cnc(N2CCC[C@H](c3nnc(N4CCC(N5CCCCC5)CC4)s3)C2)nc1
InChIInChI=1S/C21H30BrN7S/c22-17-13-23-20(24-14-17)29-10-4-5-16(15-29)19-25-26-21(30-19)28-11-6-18(7-12-28)27-8-2-1-3-9-27/h13-14,16,18H,1-12,15H2/t16-/m0/s1
InChIKeyXLCFNBARXJDRLP-INIZCTEOSA-N
XLogP3.93
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (CID 58430491) is 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is Brc1cnc(N2CCC[C@H](c3nnc(N4CCC(N5CCCCC5)CC4)s3)C2)nc1.
What is the InChIKey of 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is XLCFNBARXJDRLP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30BrN7S/c22-17-13-23-20(24-14-17)29-10-4-5-16(15-29)19-25-26-21(30-19)28-11-6-18(7-12-28)27-8-2-1-3-9-27/h13-14,16,18H,1-12,15H2/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 492.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 58430491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).