4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C33H36F3N5O3S2 — CID 168888522

IUPAC4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(C5CCN(CC6CC6)CC5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C33H36F3N5O3S2/c34-33(35,36)25-17-37-32(39-29(25)27-16-28-30(45-27)31(42)41(23-6-7-23)13-14-46(28,43)44)38-26-8-5-22(15-24(26)21-3-4-21)20-9-11-40(12-10-20)18-19-1-2-19/h5,8,15-17,19-21,23H,1-4,6-7,9-14,18H2,(H,37,38,39)
InChIKeyKXEJQECHJRAMGV-UHFFFAOYSA-N
MW671.81 g/mol
LogP6.83
Rot. Bonds8

About 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888522) has the molecular formula C33H36F3N5O3S2 and a molecular weight of 671.81 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888522
Molecular FormulaC33H36F3N5O3S2
Molecular Weight671.81 g/mol
Exact Mass671.22
IUPAC Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4ccc(C5CCN(CC6CC6)CC5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C33H36F3N5O3S2/c34-33(35,36)25-17-37-32(39-29(25)27-16-28-30(45-27)31(42)41(23-6-7-23)13-14-46(28,43)44)38-26-8-5-22(15-24(26)21-3-4-21)20-9-11-40(12-10-20)18-19-1-2-19/h5,8,15-17,19-21,23H,1-4,6-7,9-14,18H2,(H,37,38,39)
InChIKeyKXEJQECHJRAMGV-UHFFFAOYSA-N
XLogP6.83
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888522) is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4ccc(C5CCN(CC6CC6)CC5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1.
What is the InChIKey of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is KXEJQECHJRAMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O3S2/c34-33(35,36)25-17-37-32(39-29(25)27-16-28-30(45-27)31(42)41(23-6-7-23)13-14-46(28,43)44)38-26-8-5-22(15-24(26)21-3-4-21)20-9-11-40(12-10-20)18-19-1-2-19/h5,8,15-17,19-21,23H,1-4,6-7,9-14,18H2,(H,37,38,39).
What are the key properties of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 671.81 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[1-(cyclopropylmethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).