1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea

C21H27N5O3 — CID 129347080

IUPAC1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea
SMILESCCn1ccnc(N2CCC(NC(=O)N[C@@H]3COc4ccccc4C3)CC2)c1=O
InChIInChI=1S/C21H27N5O3/c1-2-25-12-9-22-19(20(25)27)26-10-7-16(8-11-26)23-21(28)24-17-13-15-5-3-4-6-18(15)29-14-17/h3-6,9,12,16-17H,2,7-8,10-11,13-14H2,1H3,(H2,23,24,28)/t17-/m0/s1
InChIKeyUQGGNZYLMGENDY-KRWDZBQOSA-N
MW397.48 g/mol
LogP1.53
Rot. Bonds4

About 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea

1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea (PubChem CID 129347080) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea
PubChem CID129347080
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea
SMILESCCn1ccnc(N2CCC(NC(=O)N[C@@H]3COc4ccccc4C3)CC2)c1=O
InChIInChI=1S/C21H27N5O3/c1-2-25-12-9-22-19(20(25)27)26-10-7-16(8-11-26)23-21(28)24-17-13-15-5-3-4-6-18(15)29-14-17/h3-6,9,12,16-17H,2,7-8,10-11,13-14H2,1H3,(H2,23,24,28)/t17-/m0/s1
InChIKeyUQGGNZYLMGENDY-KRWDZBQOSA-N
XLogP1.53
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[4-(methylamino)piperidin-1-yl]pyrazin-2-one
CID 62939421
4-ethyl-N-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]benzamide
CID 129000920
1-ethyl-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrazin-2-one
CID 133447156
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide
CID 137489588
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 92765157
3-[4-[(3-ethoxyphenyl)methylamino]piperidin-1-yl]-1-ethylpyrazin-2-one
CID 128976328
1-ethyl-3-[4-[(1-methylpyrrol-3-yl)methylamino]piperidin-1-yl]pyrazin-2-one
CID 128976255
1-(3,4-dihydro-2H-chromen-3-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 79752635
1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
CID 22580823
N-(3,4-dihydro-2H-chromen-3-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 22580782
3-(3-aminopyrrolidin-1-yl)-1-ethylpyrazin-2-one
CID 62928142

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea?
The IUPAC name of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea (CID 129347080) is 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea is CCn1ccnc(N2CCC(NC(=O)N[C@@H]3COc4ccccc4C3)CC2)c1=O.
What is the InChIKey of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea?
The InChIKey is UQGGNZYLMGENDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-2-25-12-9-22-19(20(25)27)26-10-7-16(8-11-26)23-21(28)24-17-13-15-5-3-4-6-18(15)29-14-17/h3-6,9,12,16-17H,2,7-8,10-11,13-14H2,1H3,(H2,23,24,28)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea?
1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea has a molecular weight of 397.48 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[1-(4-ethyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 129347080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).