N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide

C16H29N3O5S2 — CID 99976687

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide
SMILESO=CN(CCN1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H29N3O5S2/c20-13-19(16-4-10-26(23,24)12-16)8-7-18-5-1-14(2-6-18)17-15-3-9-25(21,22)11-15/h13-17H,1-12H2/t15-,16-/m1/s1
InChIKeyQARBPYULRFNSRP-HZPDHXFCSA-N
MW407.56 g/mol
LogP-1.13
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide (PubChem CID 99976687) has the molecular formula C16H29N3O5S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide
PubChem CID99976687
Molecular FormulaC16H29N3O5S2
Molecular Weight407.56 g/mol
Exact Mass407.15
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide
SMILESO=CN(CCN1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H29N3O5S2/c20-13-19(16-4-10-26(23,24)12-16)8-7-18-5-1-14(2-6-18)17-15-3-9-25(21,22)11-15/h13-17H,1-12H2/t15-,16-/m1/s1
InChIKeyQARBPYULRFNSRP-HZPDHXFCSA-N
XLogP-1.13
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]formamide
CID 99976773
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)formamide
CID 62113335
N-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103718870
1-cyclopropyl-N-(1,1-dioxothiolan-3-yl)piperidin-4-amine
CID 63162610
N-(1,1-dioxothian-4-yl)-1-propylazepan-4-amine
CID 65074347
(3R)-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 7129043
N-(1,1-dioxothian-4-yl)-1-ethylazepan-4-amine
CID 65074346
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]-formylamino]ethyl]propanamide
CID 99977281
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide
CID 99976860
2-[4-[(1,1-dioxothian-3-yl)amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 63922912
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[5-[(3R)-1,1-dioxothiolan-3-yl]oxypentyl]formamide
CID 99976873
N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide
CID 109017967

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide (CID 99976687) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide is O=CN(CCN1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide?
The InChIKey is QARBPYULRFNSRP-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H29N3O5S2/c20-13-19(16-4-10-26(23,24)12-16)8-7-18-5-1-14(2-6-18)17-15-3-9-25(21,22)11-15/h13-17H,1-12H2/t15-,16-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide has a molecular weight of 407.56 g/mol, XLogP of -1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]piperidin-1-yl]ethyl]formamide is sourced from PubChem (CID 99976687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).