1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea

C21H26N4O3S — CID 146347054

IUPAC1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
SMILESCOc1cc(-c2nc(NC(=O)NC3CCCNC3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C21H26N4O3S/c1-27-18-11-15(4-5-17(18)14-6-9-28-10-7-14)20-24-19(13-29-20)25-21(26)23-16-3-2-8-22-12-16/h4-6,11,13,16,22H,2-3,7-10,12H2,1H3,(H2,23,25,26)
InChIKeyLPAWOTICARQPHU-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.50
Rot. Bonds5

About 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea

1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea (PubChem CID 146347054) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea.

Molecular Properties

Compound Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
PubChem CID146347054
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
SMILESCOc1cc(-c2nc(NC(=O)NC3CCCNC3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C21H26N4O3S/c1-27-18-11-15(4-5-17(18)14-6-9-28-10-7-14)20-24-19(13-29-20)25-21(26)23-16-3-2-8-22-12-16/h4-6,11,13,16,22H,2-3,7-10,12H2,1H3,(H2,23,25,26)
InChIKeyLPAWOTICARQPHU-UHFFFAOYSA-N
XLogP3.50
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-piperazine-1-carbothioic acid isobutyl-amide
CID 1447661
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-piperazine-1-carbothioic acid (3-methoxy-propyl)-amide
CID 3223658
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-piperazine-1-carbothioic acid propylamide
CID 3223675
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-piperazine-1-carbothioic acid methylamide
CID 1447656
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-piperazine-1-carbothioic acid ethylamide
CID 1447658
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-piperazine-1-carbothioic acid (2-methoxy-ethyl)-amide
CID 3223657
1-[4-(1-Amino-3-phenylpropyl)-1,3-thiazol-2-yl]-3-[(2-methoxyphenyl)methyl]urea
CID 49786537
1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146366371
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethylpiperazine-1-carboxamide
CID 71877050
N-ethyl-4-{[4-(m-methoxyphenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinecarboxamide
CID 30868820
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]urea
CID 146347029
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea
CID 146347030

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea?
The IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea (CID 146347054) is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea.
What is the SMILES notation for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea?
The canonical SMILES for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea is COc1cc(-c2nc(NC(=O)NC3CCCNC3)cs2)ccc1C1=CCOCC1.
What is the InChIKey of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea?
The InChIKey is LPAWOTICARQPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-27-18-11-15(4-5-17(18)14-6-9-28-10-7-14)20-24-19(13-29-20)25-21(26)23-16-3-2-8-22-12-16/h4-6,11,13,16,22H,2-3,7-10,12H2,1H3,(H2,23,25,26).
What are the key properties of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea?
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea has a molecular weight of 414.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea is sourced from PubChem (CID 146347054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).