1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea

C15H25N5O2S — CID 97086141

IUPAC1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)NC(C)(C)C)[C@H]1CCCN(C(=O)c2cnns2)C1
InChIInChI=1S/C15H25N5O2S/c1-10(17-14(22)18-15(2,3)4)11-6-5-7-20(9-11)13(21)12-8-16-19-23-12/h8,10-11H,5-7,9H2,1-4H3,(H2,17,18,22)/t10-,11-/m0/s1
InChIKeyKBUQSCZXVSQRTD-QWRGUYRKSA-N
MW339.47 g/mol
LogP1.88
Rot. Bonds3

About 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea

1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea (PubChem CID 97086141) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea
PubChem CID97086141
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Name1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)NC(C)(C)C)[C@H]1CCCN(C(=O)c2cnns2)C1
InChIInChI=1S/C15H25N5O2S/c1-10(17-14(22)18-15(2,3)4)11-6-5-7-20(9-11)13(21)12-8-16-19-23-12/h8,10-11H,5-7,9H2,1-4H3,(H2,17,18,22)/t10-,11-/m0/s1
InChIKeyKBUQSCZXVSQRTD-QWRGUYRKSA-N
XLogP1.88
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea (CID 97086141) is 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea is C[C@H](NC(=O)NC(C)(C)C)[C@H]1CCCN(C(=O)c2cnns2)C1.
What is the InChIKey of 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea?
The InChIKey is KBUQSCZXVSQRTD-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-10(17-14(22)18-15(2,3)4)11-6-5-7-20(9-11)13(21)12-8-16-19-23-12/h8,10-11H,5-7,9H2,1-4H3,(H2,17,18,22)/t10-,11-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea?
1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea has a molecular weight of 339.47 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1S)-1-[(3S)-1-(thiadiazole-5-carbonyl)piperidin-3-yl]ethyl]urea is sourced from PubChem (CID 97086141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).