N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C30H31F3N6O2S — CID 87732124

IUPACN-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NC[C@H]4CCCN(CC5CC5)C4)n3)cccc2s1
InChIInChI=1S/C30H31F3N6O2S/c1-18(40)35-29-38-27-24(5-2-6-25(27)42-29)41-26-14-23(21-9-11-22(12-10-21)30(31,32)33)36-28(37-26)34-15-20-4-3-13-39(17-20)16-19-7-8-19/h2,5-6,9-12,14,19-20H,3-4,7-8,13,15-17H2,1H3,(H,34,36,37)(H,35,38,40)/t20-/m1/s1
InChIKeyVFEWOAFQOUCQOI-HXUWFJFHSA-N
MW596.68 g/mol
LogP7.06
Rot. Bonds9

About N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87732124) has the molecular formula C30H31F3N6O2S and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID87732124
Molecular FormulaC30H31F3N6O2S
Molecular Weight596.68 g/mol
Exact Mass596.22
IUPAC NameN-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NC[C@H]4CCCN(CC5CC5)C4)n3)cccc2s1
InChIInChI=1S/C30H31F3N6O2S/c1-18(40)35-29-38-27-24(5-2-6-25(27)42-29)41-26-14-23(21-9-11-22(12-10-21)30(31,32)33)36-28(37-26)34-15-20-4-3-13-39(17-20)16-19-7-8-19/h2,5-6,9-12,14,19-20H,3-4,7-8,13,15-17H2,1H3,(H,34,36,37)(H,35,38,40)/t20-/m1/s1
InChIKeyVFEWOAFQOUCQOI-HXUWFJFHSA-N
XLogP7.06
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 87732124) is N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NC[C@H]4CCCN(CC5CC5)C4)n3)cccc2s1.
What is the InChIKey of N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is VFEWOAFQOUCQOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31F3N6O2S/c1-18(40)35-29-38-27-24(5-2-6-25(27)42-29)41-26-14-23(21-9-11-22(12-10-21)30(31,32)33)36-28(37-26)34-15-20-4-3-13-39(17-20)16-19-7-8-19/h2,5-6,9-12,14,19-20H,3-4,7-8,13,15-17H2,1H3,(H,34,36,37)(H,35,38,40)/t20-/m1/s1.
What are the key properties of N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 596.68 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87732124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).