N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide

C19H22N4O5S — CID 52511996

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide
SMILESO=C(CCNC(=O)Nc1cccnc1Oc1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N4O5S/c24-17(22-14-9-12-29(26,27)13-14)8-11-21-19(25)23-16-7-4-10-20-18(16)28-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H,22,24)(H2,21,23,25)/t14-/m0/s1
InChIKeyGPWNFTWKWMYZOG-AWEZNQCLSA-N
MW418.48 g/mol
LogP1.69
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide (PubChem CID 52511996) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide
PubChem CID52511996
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide
SMILESO=C(CCNC(=O)Nc1cccnc1Oc1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N4O5S/c24-17(22-14-9-12-29(26,27)13-14)8-11-21-19(25)23-16-7-4-10-20-18(16)28-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H,22,24)(H2,21,23,25)/t14-/m0/s1
InChIKeyGPWNFTWKWMYZOG-AWEZNQCLSA-N
XLogP1.69
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide with MolForge

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Related Compounds

1-(2-phenoxy-3-pyridinyl)-3-propylurea
CID 47041336
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 111219245
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
CID 47032833
N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide
CID 109020241
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023628
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109023938
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide (CID 52511996) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide is O=C(CCNC(=O)Nc1cccnc1Oc1ccccc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide?
The InChIKey is GPWNFTWKWMYZOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O5S/c24-17(22-14-9-12-29(26,27)13-14)8-11-21-19(25)23-16-7-4-10-20-18(16)28-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H,22,24)(H2,21,23,25)/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide has a molecular weight of 418.48 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2-phenoxy-3-pyridinyl)carbamoylamino]propanamide is sourced from PubChem (CID 52511996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).