1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea

C17H27FN6OS — CID 58430450

IUPAC1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCC(N3CC[C@H](F)C3)CC2)s1)NC1CCCC1
InChIInChI=1S/C17H27FN6OS/c18-12-5-8-24(11-12)14-6-9-23(10-7-14)17-22-21-16(26-17)20-15(25)19-13-3-1-2-4-13/h12-14H,1-11H2,(H2,19,20,21,25)/t12-/m0/s1
InChIKeyHIXKLKQSNBAOPR-LBPRGKRZSA-N
MW382.51 g/mol
LogP2.61
Rot. Bonds4

About 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea

1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 58430450) has the molecular formula C17H27FN6OS and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID58430450
Molecular FormulaC17H27FN6OS
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(N2CCC(N3CC[C@H](F)C3)CC2)s1)NC1CCCC1
InChIInChI=1S/C17H27FN6OS/c18-12-5-8-24(11-12)14-6-9-23(10-7-14)17-22-21-16(26-17)20-15(25)19-13-3-1-2-4-13/h12-14H,1-11H2,(H2,19,20,21,25)/t12-/m0/s1
InChIKeyHIXKLKQSNBAOPR-LBPRGKRZSA-N
XLogP2.61
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea (CID 58430450) is 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(N2CCC(N3CC[C@H](F)C3)CC2)s1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is HIXKLKQSNBAOPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27FN6OS/c18-12-5-8-24(11-12)14-6-9-23(10-7-14)17-22-21-16(26-17)20-15(25)19-13-3-1-2-4-13/h12-14H,1-11H2,(H2,19,20,21,25)/t12-/m0/s1.
What are the key properties of 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 382.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[5-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 58430450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).