1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea

C17H24N4O4S — CID 96534678

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc(N2CCOCC2)nc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O4S/c1-2-6-21(15-5-11-26(23,24)13-15)17(22)19-14-3-4-16(18-12-14)20-7-9-25-10-8-20/h2-4,12,15H,1,5-11,13H2,(H,19,22)/t15-/m0/s1
InChIKeyQVCHCDSGJAZWDU-HNNXBMFYSA-N
MW380.47 g/mol
LogP1.13
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea (PubChem CID 96534678) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea
PubChem CID96534678
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc(N2CCOCC2)nc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O4S/c1-2-6-21(15-5-11-26(23,24)13-15)17(22)19-14-3-4-16(18-12-14)20-7-9-25-10-8-20/h2-4,12,15H,1,5-11,13H2,(H,19,22)/t15-/m0/s1
InChIKeyQVCHCDSGJAZWDU-HNNXBMFYSA-N
XLogP1.13
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea (CID 96534678) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc(N2CCOCC2)nc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea?
The InChIKey is QVCHCDSGJAZWDU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-2-6-21(15-5-11-26(23,24)13-15)17(22)19-14-3-4-16(18-12-14)20-7-9-25-10-8-20/h2-4,12,15H,1,5-11,13H2,(H,19,22)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea has a molecular weight of 380.47 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-morpholin-4-yl-3-pyridinyl)-1-prop-2-enylurea is sourced from PubChem (CID 96534678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).