1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea

C22H30N4O3S — CID 146366371

IUPAC1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1OC[C@]1(C)CCOC1
InChIInChI=1S/C22H30N4O3S/c1-15-10-16(5-6-18(15)29-14-22(2)7-9-28-13-22)20-25-19(12-30-20)26-21(27)24-17-4-3-8-23-11-17/h5-6,10,12,17,23H,3-4,7-9,11,13-14H2,1-2H3,(H2,24,26,27)/t17-,22+/m0/s1
InChIKeyCEKDNNIMVADGLZ-HTAPYJJXSA-N
MW430.57 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea

1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (PubChem CID 146366371) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
PubChem CID146366371
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1OC[C@]1(C)CCOC1
InChIInChI=1S/C22H30N4O3S/c1-15-10-16(5-6-18(15)29-14-22(2)7-9-28-13-22)20-25-19(12-30-20)26-21(27)24-17-4-3-8-23-11-17/h5-6,10,12,17,23H,3-4,7-9,11,13-14H2,1-2H3,(H2,24,26,27)/t17-,22+/m0/s1
InChIKeyCEKDNNIMVADGLZ-HTAPYJJXSA-N
XLogP3.80
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethylpiperazine-1-carboxamide
CID 71877050
1-Allyl-3-(4-(4-propoxyphenyl)thiazol-2-yl)urea
CID 45503659
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
1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
CID 146347059
1-[(3S)-1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
CID 146347122
1-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
CID 146347124
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3S,4R)-4-fluoropiperidin-3-yl]urea
CID 146366174
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[(3R,4S)-4-fluoropiperidin-3-yl]urea
CID 146366175
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-(4-fluoropiperidin-3-yl)urea
CID 153401134
1-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-(2-phenyl-1,3-thiazol-4-yl)urea
CID 176185226
1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]urea
CID 178134834

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The IUPAC name of 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) is 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.
What is the SMILES notation for 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The canonical SMILES for 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is Cc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1OC[C@]1(C)CCOC1.
What is the InChIKey of 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The InChIKey is CEKDNNIMVADGLZ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-15-10-16(5-6-18(15)29-14-22(2)7-9-28-13-22)20-25-19(12-30-20)26-21(27)24-17-4-3-8-23-11-17/h5-6,10,12,17,23H,3-4,7-9,11,13-14H2,1-2H3,(H2,24,26,27)/t17-,22+/m0/s1.
What are the key properties of 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea has a molecular weight of 430.57 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-4-[[(3R)-3-methyloxolan-3-yl]methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is sourced from PubChem (CID 146366371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).