tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate

C30H40F2N6O4S — CID 139304400

IUPACtert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(=O)N3CCSCC3)c(C(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40F2N6O4S/c1-5-30(9-12-38(13-10-30)28(41)42-29(2,3)4)36-22-8-11-34-26(39)23(22)25(33)35-19-6-7-20(21(18-19)24(31)32)27(40)37-14-16-43-17-15-37/h6-8,11,18,24H,5,9-10,12-17H2,1-4H3,(H2,33,35)(H2,34,36,39)
InChIKeyIOWJMOZRGFGLOG-UHFFFAOYSA-N
MW618.75 g/mol
LogP5.13
Rot. Bonds7

About tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate

tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate (PubChem CID 139304400) has the molecular formula C30H40F2N6O4S and a molecular weight of 618.75 g/mol. Its IUPAC name is tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
PubChem CID139304400
Molecular FormulaC30H40F2N6O4S
Molecular Weight618.75 g/mol
Exact Mass618.28
IUPAC Nametert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(=O)N3CCSCC3)c(C(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40F2N6O4S/c1-5-30(9-12-38(13-10-30)28(41)42-29(2,3)4)36-22-8-11-34-26(39)23(22)25(33)35-19-6-7-20(21(18-19)24(31)32)27(40)37-14-16-43-17-15-37/h6-8,11,18,24H,5,9-10,12-17H2,1-4H3,(H2,33,35)(H2,34,36,39)
InChIKeyIOWJMOZRGFGLOG-UHFFFAOYSA-N
XLogP5.13
TPSA133.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate (CID 139304400) is tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate is CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(=O)N3CCSCC3)c(C(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?
The InChIKey is IOWJMOZRGFGLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N6O4S/c1-5-30(9-12-38(13-10-30)28(41)42-29(2,3)4)36-22-8-11-34-26(39)23(22)25(33)35-19-6-7-20(21(18-19)24(31)32)27(40)37-14-16-43-17-15-37/h6-8,11,18,24H,5,9-10,12-17H2,1-4H3,(H2,33,35)(H2,34,36,39).
What are the key properties of tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?
tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate has a molecular weight of 618.75 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[N'-[3-(difluoromethyl)-4-(thiomorpholine-4-carbonyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 139304400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).