1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea

C22H28N4O2S — CID 146366270

IUPAC1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C22H28N4O2S/c1-2-15-12-17(5-6-19(15)16-7-10-28-11-8-16)21-25-20(14-29-21)26-22(27)24-18-4-3-9-23-13-18/h5-7,12,14,18,23H,2-4,8-11,13H2,1H3,(H2,24,26,27)/t18-/m0/s1
InChIKeyMLYUYWCGMLCSNT-SFHVURJKSA-N
MW412.56 g/mol
LogP4.05
Rot. Bonds5

About 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea

1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (PubChem CID 146366270) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
PubChem CID146366270
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C22H28N4O2S/c1-2-15-12-17(5-6-19(15)16-7-10-28-11-8-16)21-25-20(14-29-21)26-22(27)24-18-4-3-9-23-13-18/h5-7,12,14,18,23H,2-4,8-11,13H2,1H3,(H2,24,26,27)/t18-/m0/s1
InChIKeyMLYUYWCGMLCSNT-SFHVURJKSA-N
XLogP4.05
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (CID 146366270) is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.
What is the SMILES notation for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The canonical SMILES for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is CCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1=CCOCC1.
What is the InChIKey of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The InChIKey is MLYUYWCGMLCSNT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-2-15-12-17(5-6-19(15)16-7-10-28-11-8-16)21-25-20(14-29-21)26-22(27)24-18-4-3-9-23-13-18/h5-7,12,14,18,23H,2-4,8-11,13H2,1H3,(H2,24,26,27)/t18-/m0/s1.
What are the key properties of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea has a molecular weight of 412.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is sourced from PubChem (CID 146366270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).