5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C36H41N5O2S — CID 142124428

IUPAC5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESC=C(Cn1cc(CN(C(=O)C2CCCc3c(OCc4ccccc4)cccc32)c2ccc(C(C)C)nc2)cn1)NC(=S)CC
InChIInChI=1S/C36H41N5O2S/c1-5-35(44)39-26(4)21-40-22-28(19-38-40)23-41(29-17-18-33(25(2)3)37-20-29)36(42)32-15-9-14-31-30(32)13-10-16-34(31)43-24-27-11-7-6-8-12-27/h6-8,10-13,16-20,22,25,32H,4-5,9,14-15,21,23-24H2,1-3H3,(H,39,44)
InChIKeyUPOVOLUHOYGIEF-UHFFFAOYSA-N
MW607.82 g/mol
LogP7.47
Rot. Bonds12

About 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 142124428) has the molecular formula C36H41N5O2S and a molecular weight of 607.82 g/mol. Its IUPAC name is 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID142124428
Molecular FormulaC36H41N5O2S
Molecular Weight607.82 g/mol
Exact Mass607.30
IUPAC Name5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESC=C(Cn1cc(CN(C(=O)C2CCCc3c(OCc4ccccc4)cccc32)c2ccc(C(C)C)nc2)cn1)NC(=S)CC
InChIInChI=1S/C36H41N5O2S/c1-5-35(44)39-26(4)21-40-22-28(19-38-40)23-41(29-17-18-33(25(2)3)37-20-29)36(42)32-15-9-14-31-30(32)13-10-16-34(31)43-24-27-11-7-6-8-12-27/h6-8,10-13,16-20,22,25,32H,4-5,9,14-15,21,23-24H2,1-3H3,(H,39,44)
InChIKeyUPOVOLUHOYGIEF-UHFFFAOYSA-N
XLogP7.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 142124428) is 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is C=C(Cn1cc(CN(C(=O)C2CCCc3c(OCc4ccccc4)cccc32)c2ccc(C(C)C)nc2)cn1)NC(=S)CC.
What is the InChIKey of 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is UPOVOLUHOYGIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O2S/c1-5-35(44)39-26(4)21-40-22-28(19-38-40)23-41(29-17-18-33(25(2)3)37-20-29)36(42)32-15-9-14-31-30(32)13-10-16-34(31)43-24-27-11-7-6-8-12-27/h6-8,10-13,16-20,22,25,32H,4-5,9,14-15,21,23-24H2,1-3H3,(H,39,44).
What are the key properties of 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 607.82 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 142124428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).