1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea

C55H66F2N12O3S2 — CID 162257110

IUPAC1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nccs2)cc(-c2nccs2)c1.Cc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIInChI=1S/C29H32FN5O2S2.C26H34FN7O/c1-19(13-26(36)35-10-2-3-21(18-35)14-20-4-6-24(30)7-5-20)33-29(37)34-25-16-22(27-31-8-11-38-27)15-23(17-25)28-32-9-12-39-28;1-18-13-22(25-30-31-32-33(25)3)16-24(14-18)29-26(35)28-19(2)10-12-34-11-4-5-21(17-34)15-20-6-8-23(27)9-7-20/h4-9,11-12,15-17,19,21,26,36H,2-3,10,13-14,18H2,1H3,(H2,33,34,37);6-9,13-14,16,19,21H,4-5,10-12,15,17H2,1-3H3,(H2,28,29,35)/t19-,21+,26-;19-,21+/m11/s1
InChIKeyZYSWOVZJVRPOSC-LIVKTSJFSA-N
MW1045.34 g/mol
LogP10.43
Rot. Bonds17

About 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea

1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 162257110) has the molecular formula C55H66F2N12O3S2 and a molecular weight of 1045.34 g/mol. Its IUPAC name is 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID162257110
Molecular FormulaC55H66F2N12O3S2
Molecular Weight1045.34 g/mol
Exact Mass1044.48
IUPAC Name1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea
SMILESC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nccs2)cc(-c2nccs2)c1.Cc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIInChI=1S/C29H32FN5O2S2.C26H34FN7O/c1-19(13-26(36)35-10-2-3-21(18-35)14-20-4-6-24(30)7-5-20)33-29(37)34-25-16-22(27-31-8-11-38-27)15-23(17-25)28-32-9-12-39-28;1-18-13-22(25-30-31-32-33(25)3)16-24(14-18)29-26(35)28-19(2)10-12-34-11-4-5-21(17-34)15-20-6-8-23(27)9-7-20/h4-9,11-12,15-17,19,21,26,36H,2-3,10,13-14,18H2,1H3,(H2,33,34,37);6-9,13-14,16,19,21H,4-5,10-12,15,17H2,1-3H3,(H2,28,29,35)/t19-,21+,26-;19-,21+/m11/s1
InChIKeyZYSWOVZJVRPOSC-LIVKTSJFSA-N
XLogP10.43
TPSA178.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.34
LogP ≤ 510.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea (CID 162257110) is 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea is C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nccs2)cc(-c2nccs2)c1.Cc1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.
What is the InChIKey of 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is ZYSWOVZJVRPOSC-LIVKTSJFSA-N. The full InChI is InChI=1S/C29H32FN5O2S2.C26H34FN7O/c1-19(13-26(36)35-10-2-3-21(18-35)14-20-4-6-24(30)7-5-20)33-29(37)34-25-16-22(27-31-8-11-38-27)15-23(17-25)28-32-9-12-39-28;1-18-13-22(25-30-31-32-33(25)3)16-24(14-18)29-26(35)28-19(2)10-12-34-11-4-5-21(17-34)15-20-6-8-23(27)9-7-20/h4-9,11-12,15-17,19,21,26,36H,2-3,10,13-14,18H2,1H3,(H2,33,34,37);6-9,13-14,16,19,21H,4-5,10-12,15,17H2,1-3H3,(H2,28,29,35)/t19-,21+,26-;19-,21+/m11/s1.
What are the key properties of 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea?
1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 1045.34 g/mol, XLogP of 10.43, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 162257110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).