2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone

C21H29N5OS — CID 124949746

IUPAC2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCCc1nnc(Nc2cccc([C@H]3CCCN(C(=O)CC4CCCC4)C3)n2)s1
InChIInChI=1S/C21H29N5OS/c1-2-19-24-25-21(28-19)23-18-11-5-10-17(22-18)16-9-6-12-26(14-16)20(27)13-15-7-3-4-8-15/h5,10-11,15-16H,2-4,6-9,12-14H2,1H3,(H,22,23,25)/t16-/m0/s1
InChIKeyCWISQVNMVZHRQE-INIZCTEOSA-N
MW399.56 g/mol
LogP4.53
Rot. Bonds6

About 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone

2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 124949746) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
PubChem CID124949746
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCCc1nnc(Nc2cccc([C@H]3CCCN(C(=O)CC4CCCC4)C3)n2)s1
InChIInChI=1S/C21H29N5OS/c1-2-19-24-25-21(28-19)23-18-11-5-10-17(22-18)16-9-6-12-26(14-16)20(27)13-15-7-3-4-8-15/h5,10-11,15-16H,2-4,6-9,12-14H2,1H3,(H,22,23,25)/t16-/m0/s1
InChIKeyCWISQVNMVZHRQE-INIZCTEOSA-N
XLogP4.53
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone (CID 124949746) is 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone is CCc1nnc(Nc2cccc([C@H]3CCCN(C(=O)CC4CCCC4)C3)n2)s1.
What is the InChIKey of 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is CWISQVNMVZHRQE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-2-19-24-25-21(28-19)23-18-11-5-10-17(22-18)16-9-6-12-26(14-16)20(27)13-15-7-3-4-8-15/h5,10-11,15-16H,2-4,6-9,12-14H2,1H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone?
2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 399.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(3S)-3-[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124949746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).