1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C29H28F3N5O2S — CID 147506609

IUPAC1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2sc(CCCN3CCOCC3)nc2-c2ccncc2)c1
InChIInChI=1S/C29H28F3N5O2S/c30-29(31,32)22-6-8-23(9-7-22)34-28(38)35-24-4-1-3-21(19-24)27-26(20-10-12-33-13-11-20)36-25(40-27)5-2-14-37-15-17-39-18-16-37/h1,3-4,6-13,19H,2,5,14-18H2,(H2,34,35,38)
InChIKeyFILOXRDSPRKSHU-UHFFFAOYSA-N
MW567.64 g/mol
LogP6.80
Rot. Bonds8

About 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 147506609) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID147506609
Molecular FormulaC29H28F3N5O2S
Molecular Weight567.64 g/mol
Exact Mass567.19
IUPAC Name1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2sc(CCCN3CCOCC3)nc2-c2ccncc2)c1
InChIInChI=1S/C29H28F3N5O2S/c30-29(31,32)22-6-8-23(9-7-22)34-28(38)35-24-4-1-3-21(19-24)27-26(20-10-12-33-13-11-20)36-25(40-27)5-2-14-37-15-17-39-18-16-37/h1,3-4,6-13,19H,2,5,14-18H2,(H2,34,35,38)
InChIKeyFILOXRDSPRKSHU-UHFFFAOYSA-N
XLogP6.80
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 147506609) is 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2sc(CCCN3CCOCC3)nc2-c2ccncc2)c1.
What is the InChIKey of 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is FILOXRDSPRKSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c30-29(31,32)22-6-8-23(9-7-22)34-28(38)35-24-4-1-3-21(19-24)27-26(20-10-12-33-13-11-20)36-25(40-27)5-2-14-37-15-17-39-18-16-37/h1,3-4,6-13,19H,2,5,14-18H2,(H2,34,35,38).
What are the key properties of 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 567.64 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 147506609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).