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

C21H26N4O3S — CID 146347052

IUPAC1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCOc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)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)/t16-/m0/s1
InChIKeyLPAWOTICARQPHU-INIZCTEOSA-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-[(3S)-piperidin-3-yl]urea

1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (PubChem CID 146347052) 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-[(3S)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
PubChem CID146347052
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-[(3S)-piperidin-3-yl]urea
SMILESCOc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)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)/t16-/m0/s1
InChIKeyLPAWOTICARQPHU-INIZCTEOSA-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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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-[(3S)-piperidin-3-yl]urea?
The IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (CID 146347052) is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is COc1cc(-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-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The InChIKey is LPAWOTICARQPHU-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea 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-[(3S)-piperidin-3-yl]urea is sourced from PubChem (CID 146347052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).