N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide

C31H35F2N5O4S — CID 59144231

IUPACN-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
SMILESCc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)ccc1C(=O)N(C)CCN(C)C
InChIInChI=1S/C31H35F2N5O4S/c1-20-16-22(8-9-23(20)30(39)37(4)11-10-36(2)3)34-31-35-28-7-5-6-24(29(28)42-31)21-17-26(32)25(27(33)18-21)19-38-12-14-43(40,41)15-13-38/h5-9,16-18H,10-15,19H2,1-4H3,(H,34,35)
InChIKeyXCYFTLJDPWRTJG-UHFFFAOYSA-N
MW611.72 g/mol
LogP4.69
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide

N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide (PubChem CID 59144231) has the molecular formula C31H35F2N5O4S and a molecular weight of 611.72 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
PubChem CID59144231
Molecular FormulaC31H35F2N5O4S
Molecular Weight611.72 g/mol
Exact Mass611.24
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
SMILESCc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)ccc1C(=O)N(C)CCN(C)C
InChIInChI=1S/C31H35F2N5O4S/c1-20-16-22(8-9-23(20)30(39)37(4)11-10-36(2)3)34-31-35-28-7-5-6-24(29(28)42-31)21-17-26(32)25(27(33)18-21)19-38-12-14-43(40,41)15-13-38/h5-9,16-18H,10-15,19H2,1-4H3,(H,34,35)
InChIKeyXCYFTLJDPWRTJG-UHFFFAOYSA-N
XLogP4.69
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide (CID 59144231) is N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide is Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)ccc1C(=O)N(C)CCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide?
The InChIKey is XCYFTLJDPWRTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O4S/c1-20-16-22(8-9-23(20)30(39)37(4)11-10-36(2)3)34-31-35-28-7-5-6-24(29(28)42-31)21-17-26(32)25(27(33)18-21)19-38-12-14-43(40,41)15-13-38/h5-9,16-18H,10-15,19H2,1-4H3,(H,34,35).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide has a molecular weight of 611.72 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide is sourced from PubChem (CID 59144231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).