3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one

C32H30F3N7OS — CID 119099046

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)CCc4nc5ccccc5s4)CC3)nc2)c1
InChIInChI=1S/C32H30F3N7OS/c1-20-16-25(39-29(17-20)41-28-18-22(10-13-36-28)32(33,34)35)21-6-7-27(37-19-21)38-23-11-14-42(15-12-23)31(43)9-8-30-40-24-4-2-3-5-26(24)44-30/h2-7,10,13,16-19,23H,8-9,11-12,14-15H2,1H3,(H,37,38)(H,36,39,41)
InChIKeyMQFAVAHNSDQOHJ-UHFFFAOYSA-N
MW617.70 g/mol
LogP7.25
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 119099046) has the molecular formula C32H30F3N7OS and a molecular weight of 617.70 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
PubChem CID119099046
Molecular FormulaC32H30F3N7OS
Molecular Weight617.70 g/mol
Exact Mass617.22
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)CCc4nc5ccccc5s4)CC3)nc2)c1
InChIInChI=1S/C32H30F3N7OS/c1-20-16-25(39-29(17-20)41-28-18-22(10-13-36-28)32(33,34)35)21-6-7-27(37-19-21)38-23-11-14-42(15-12-23)31(43)9-8-30-40-24-4-2-3-5-26(24)44-30/h2-7,10,13,16-19,23H,8-9,11-12,14-15H2,1H3,(H,37,38)(H,36,39,41)
InChIKeyMQFAVAHNSDQOHJ-UHFFFAOYSA-N
XLogP7.25
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one (CID 119099046) is 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)CCc4nc5ccccc5s4)CC3)nc2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is MQFAVAHNSDQOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7OS/c1-20-16-25(39-29(17-20)41-28-18-22(10-13-36-28)32(33,34)35)21-6-7-27(37-19-21)38-23-11-14-42(15-12-23)31(43)9-8-30-40-24-4-2-3-5-26(24)44-30/h2-7,10,13,16-19,23H,8-9,11-12,14-15H2,1H3,(H,37,38)(H,36,39,41).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 617.70 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119099046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).